3-Methoxybenzonitrile [C8H7NO] by Asch

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2018-05-30 15h:24m:03s (UTC)

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Reaxys ID 1932666 View in Reaxys

1/5 CAS Registry Number: 1527-89-5 Chemical Name: 3-methoxybenzonitrile; 3-methoxybenzylnitrile; 3methoxyphenyl nitrile; 3-Methoxybenzonitrile; m-methoxybenzonitrile; 3-methoxybenzontrile; m-anisonitrile Linear Structure Formula: CH3OC6H4CN Molecular Formula: C8H7NO Molecular Weight: 133.15 Type of Substance: isocyclic InChI Key: KLXSUMLEPNAZFK-UHFFFAOYSA-N Note:

N O

Substance Label (91) Label References 2

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Srivastava, Rajiv R.; Collibee, Scott E.; Tetrahedron Letters; vol. 45; nb. 48; (2004); p. 8895 - 8897, View in Reaxys; Nimnual, Phongprapan; Tummatorn, Jumreang; Thongsornkleeb, Charnsak; Ruchirawat, Somsak; Journal of Organic Chemistry; vol. 80; nb. 17; (2015); p. 8657 - 8667, View in Reaxys; Yan, Yan; Zhang, Zhiguo; Wan, Yameng; Zhang, Guisheng; Ma, Nana; Liu, Qingfeng; Journal of Organic Chemistry; vol. 82; nb. 15; (2017); p. 7957 - 7963, View in Reaxys

Taber, Douglass F.; Wang, Yanong; Pahutski Jr., Thomas F.; Journal of Organic Chemistry; vol. 65; nb. 12; (2000); p. 3861 - 3863, View in Reaxys; Patent; AQUILUS PHARMACEUTICALS, INC.; SUCHOLEIKI, Irving; WO2014/62204; (2014); (A1) English, View in Reaxys; Wang, Hongshe; Zhao, Weixing; Journal of Chemical Research; vol. 39; nb. 6; (2015); p. 321 - 323, View in Reaxys; Tang, Ting; Zhang, Lei; Dong, Hai; Fang, Zhongxue; Fu, Wenqian; Yu, Quanyong; Tang, Tiandi; RSC Advances; vol. 7; nb. 13; (2017); p. 7711 - 7717, View in Reaxys

Ye, Jia-Qian; Zhang, Zhen-Lei; Zha, Zheng-Gen; Wang, Zhi-Yong; Chinese Chemical Letters; vol. 25; nb. 8; (2014); p. 1112 - 1114, View in Reaxys; Ganapathy, Dhandapani; Kotha, Surya Srinivas; Sekar, Govindasamy; Tetrahedron Letters; vol. 56; nb. 1; (2014); p. 172 - 178, View in Reaxys; Zou, Tao; Yu, Xiaoqiang; Feng, Xiujuan; Bao, Ming; Chemical Communications; vol. 51; nb. 53; (2015); p. 10714 - 10717, View in Reaxys; Peshkov, Roman Yu; Panteleeva, Elena V.; Chunyan, Wang; Tretyakov, Evgeny V.; Shteingarts, Vitalij D.; Beilstein Journal of Organic Chemistry; vol. 12; (2016); p. 1577 - 1584, View in Reaxys; Shi, Shicheng; Szostak, Michal; Organic Letters; vol. 19; nb. 12; (2017); p. 3095 - 3098, View in Reaxys

Kelly, Christopher B.; Lambert, Kyle M.; Mercadante, Michael A.; Ovian, John M.; Bailey, William F.; Leadbeater, Nicholas E.; Angewandte Chemie - International Edition; vol. 54; nb. 14; (2015); p. 4241 - 4245, View in Reaxys; Patent; RYUKOKU UNIVERSITY; HYODO, KENGO; OISHI, NAOKI; TOGASHI, KOSUKE; (10 pag.); JP2017/149687; (2017); (A) Japanese, View in Reaxys

Feng, Jian-Bo; Wu, Xiao-Feng; Advanced Synthesis and Catalysis; vol. 358; nb. 13; (2016); p. 2179 - 2185, View in Reaxys; Kim, Kicheol; Hong, Soon Hyeok; Advanced Synthesis and Catalysis; vol. 359; nb. 14; (2017); p. 2345 - 2351, View in Reaxys

Ray, Ritwika; Chandra, Shubhadeep; Yadav, Vishal; Mondal, Prasenjit; Maiti, Debabrata; Lahiri, Goutam Kumar; Chemical Communications; vol. 53; nb. 28; (2017); p. 4006 - 4009, View in Reaxys

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Huck; Berton; De La Hoz; Díaz-Ortiz; Alcázar; Green Chemistry; vol. 19; nb. 6; (2017); p. 1420 - 1424, View in Reaxys

Zhang, Sicheng; Xu, Haosheng; Lou, Chenlin; Senan, Ahmed M.; Chen, Zhuqi; Yin, Guochuan; European Journal of Organic Chemistry; vol. 2017; nb. 14; (2017); p. 1870 - 1875, View in Reaxys

Hyodo, Kengo; Togashi, Kosuke; Oishi, Naoki; Hasegawa, Genna; Uchida, Kingo; Organic Letters; vol. 19; nb. 11; (2017); p. 3005 - 3008, View in Reaxys

Chatupheeraphat, Adisak; Liao, Hsuan-Hung; Lee, Shao-Chi; Rueping, Magnus; Organic Letters; vol. 19; nb. 16; (2017); p. 4255 - 4258, View in Reaxys

Pramanick, Pranab Kumar; Hou, Zhen-Lin; Yao, Bo; Tetrahedron; vol. 73; nb. 50; (2017); p. 7105 - 7114, View in Reaxys

Jurasek; Himl; Jurok; Hajkova; Vobinuskova; Rezanka; Kuchar; RSC Advances; vol. 7; nb. 89; (2017); p. 56691 56696, View in Reaxys

Martin, Michael T.; Liu, Bing; Cooley Jr., Bobby E.; Eaddy, John F.; Tetrahedron Letters; vol. 48; nb. 14; (2007); p. 2555 - 2557, View in Reaxys; Fang, Xianjie; Yu, Peng; Prina Cerai, Gabriele; Morandi, Bill; Chemistry - A European Journal; vol. 22; nb. 44; (2016); p. 15629 - 15633, View in Reaxys

Yin, Weiyu; Wang, Chengming; Huang, Yong; Organic Letters; vol. 15; nb. 8; (2013); p. 1850 - 1853, View in Reaxys; Senadi, Gopal Chandru; Gore, Babasaheb Sopan; Hu, Wan-Ping; Wang, Jeh-Jeng; Organic Letters; vol. 18; nb. 12; (2016); p. 2890 - 2893, View in Reaxys

Dan, Wenjia; Geng, Huiling; Qiao, Jianwen; Guo, Rui; Wei, Shaopeng; Li, Longbo; Wu, Wenjun; Zhang, Jiwen; Molecules; vol. 21; nb. 1; (2016); Art.No: 96, View in Reaxys

Zhu, Jianming; Li, Xiaolong; Wang, Guimin; Li, Bo; Xu, Zhijian; Tian, Shikai; Hall, Adrian; Shen, Jingshan; Shi, Jiye; Zhu, Weiliang; Synthesis (Germany); vol. 48; nb. 9; (2016); p. 1331 - 1343, View in Reaxys

Takise, Ryosuke; Itami, Kenichiro; Yamaguchi, Junichiro; Organic Letters; vol. 18; nb. 17; (2016); p. 4428 - 4431, View in Reaxys

Coskun, Necdet; Arikan, Nevin; Tetrahedron; vol. 55; nb. 40; (1999); p. 11943 - 11948, View in Reaxys; Ye, Yong; Wang, Yanhua; Liu, Pengtang; Han, Fushe; Chinese Journal of Chemistry; vol. 31; nb. 1; (2013); p. 27 - 30, View in Reaxys; Huang, Ze-Ao; Liu, Hui; Lu, Chong-Dao; Xu, Yan-Jun; Organic Letters; vol. 17; nb. 16; (2015); p. 4042 - 4045, View in Reaxys

Bertus, Philippe; Szymoniak, Jan; Journal of Organic Chemistry; vol. 68; nb. 18; (2003); p. 7133 - 7136, View in Reaxys; Outirite, Moha; Lebrini, Mounim; Lagrenee, Michel; Bentiss, Fouad; Journal of Heterocyclic Chemistry; vol. 44; nb. 6; (2007); p. 1529 - 1531, View in Reaxys; Ramadhar, Timothy R.; Bansagi, Jazmin; Batey, Robert A.; Journal of Organic Chemistry; vol. 78; nb. 3; (2013); p. 1216 - 1221, View in Reaxys; Rahman, Matiur; Roy, Anupam; Ghosh, Monoranjan; Mitra, Shubhanjan; Majee, Adinath; Hajra, Alakananda; RSC Advances; vol. 4; nb. 12; (2014); p. 6116 - 6119, View in Reaxys; Feng, Jian-Bo; Wu, Xiao-Feng; RSC Advances; vol. 5; nb. 129; (2015); p. 106444 - 106447, View in Reaxys

Bagley, Mark C.; Chapaneri, Krishna; Glover, Christian; Merritt, Eleanor A.; Synlett; nb. 14; (2004); p. 2615 2617, View in Reaxys; Jae, Hoon Lee; Bo, Seung Choi; Jay, Hyok Chang; Hee, Bong Lee; Yoon, Joo-Yong; Lee, Jaeick; Shin, Hyunik; Journal of Organic Chemistry; vol. 72; nb. 26; (2007); p. 10261 - 10263, View in Reaxys; Lin, Chia-Chi; Hsieh, Tsung-Han; Liao, Pen-Yuan; Liao, Zhen-Yuan; Chang, Chih-Wei; Shih, Yu-Chiao; Yeh, WenHsiung; Chien, Tun-Cheng; Organic Letters; vol. 16; nb. 3; (2014); p. 892 - 895, View in Reaxys; Wang, ChienHong; Hsieh, Tsung-Han; Lin, Chia-Chi; Yeh, Wen-Hsiung; Lin, Chih-An; Chien, Tun-Cheng; Synlett; vol. 26; nb. 13; (2015); p. 1823 - 1826; Art.No: ST-2015-U0285-L, View in Reaxys

Wang, Zhen; Chang, Sukbok; Organic Letters; vol. 15; nb. 8; (2013); p. 1990 - 1993, View in Reaxys; Ghosh, Pranab; Subba, Raju; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4885 - 4887, View in Reaxys; Yadav, Arvind K.; Srivastava, Vishnu P.; Yadav, Lal Dhar S.; RSC Advances; vol. 4; nb. 8; (2014); p. 4181 - 4186, View in Reaxys; Jang, Wonseok; Kim, Se Eun; Yang, Cheol Mo; Yoon, Sungwoo; Park, Myunghwan; Lee, Junseong; Kim, Youngjo; Kim, Min; Catalysis Communications; vol. 60; (2015); p. 120 - 123, View in Reaxys

Korbad, Balaji L.; Lee, Sang-Hyeup; Synlett; vol. 24; nb. 15; (2013); p. 1953 - 1958; Art.No: ST-2013-U0494-L, View in Reaxys; Cai, Yingxiao; Qian, Xin; Rrat, Alice; Auffrant, Audrey; Gosmini, Corinne; Advanced Synthesis and Catalysis; vol. 357; nb. 16-17; (2015); p. 3419 - 3423, View in Reaxys

Dighe, Shashikant U.; Chowdhury, Deepan; Batra, Sanjay; Advanced Synthesis and Catalysis; vol. 356; nb. 18; (2014); p. 3892 - 3896, View in Reaxys; Peshkov, Roman Yu.; Panteleeva, Elena V.; Shchegoleva, Lyudmila N.; Bagryanskaya, Irina Yu.; Rybalova, Tatyana V.; Vasilieva, Nadezhda V.; Shteingarts, Vitalij D.; European Journal of Organic Chemistry; vol. 2015; nb. 20; (2015); p. 4524 - 4531, View in Reaxys; Zhu, Yamin; Li, Linyi; Shen, Zengming; Chemistry - A European Journal; vol. 21; nb. 38; (2015); p. 13246 - 13252, View in Reaxys

Lin, Hong-Yan; Bai, Li-Fei; Wang, Fang; Wu, Xun; Han, Lu-Jing; Baloch, Shahla Karim; Yang, Yong-Hua; Wang, Xiao-Ming; RSC Advances; vol. 5; nb. 35; (2015); p. 27775 - 27784, View in Reaxys

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Qu, Qinghui; Gao, Xiaofang; Gao, Jian; Yuan, Gaoqing; Science China Chemistry; vol. 58; nb. 4; (2015); p. 747 750, View in Reaxys

He, Xiaomeng; Jiang, Yan; Zhang, Yongqiang; Wu, Shanchao; Dong, Guoqiang; Liu, Na; Liu, Yang; Yao, Jianzhong; Miao, Zhenyuan; Wang, Yan; Zhang, Wannian; Sheng, Chunquan; MedChemComm; vol. 6; nb. 4; (2015); p. 653 - 664, View in Reaxys

Lin, Hong-Yan; Li, Zi-Kang; Bai, Li-Fei; Baloch, Shahla Karim; Wang, Fang; Qiu, Han-Yue; Wang, Xue; Qi, Jin-Liang; Yang, Raong-Wu; Wang, Xiao-Ming; Yang, Yong-Hua; Biochemical Pharmacology; vol. 96; nb. 2; (2015); p. 93 - 106, View in Reaxys

Reddy, Mallu Chenna; Jeganmohan, Masilamani; Chemical Communications; vol. 51; nb. 53; (2015); p. 10738 10741, View in Reaxys

Reeves, Jonathan T.; Malapit, Christian A.; Buono, Frederic G.; Sidhu, Kanwar P.; Marsini, Maurice A.; Sader, C. Avery; Fandrick, Keith R.; Busacca, Carl A.; Senanayake, Chris H.; Journal of the American Chemical Society; vol. 137; nb. 29; (2015); p. 9481 - 9488, View in Reaxys

An, Xiao-De; Yu, Shouyun; Organic Letters; vol. 17; nb. 20; (2015); p. 5064 - 5067, View in Reaxys

Nale, Deepak B.; Bhanage, Bhalchandra M.; Synlett; vol. 26; nb. 20; (2015); p. 2835 - 2842; Art.No: ST-2015D0534-L, View in Reaxys

3-OMe-BN

Corker, Emily C.; Ruiz-Martínez, Javier; Riisager, Anders; Fehrmann, Rasmus; Catalysis Science and Technology; vol. 5; nb. 11; (2015); p. 5008 - 5015, View in Reaxys

m-MeOPhCN

Li, Zong-Jun; Li, Shu-Hui; Sun, Tao; Gao, Xiang; Journal of Organic Chemistry; vol. 79; nb. 1; (2014); p. 197 - 203, View in Reaxys

Sudheendran, Kavitha; Schmidt, Dietmar; Frey, Wolfgang; Conrad, Juergen; Beifuss, Uwe; Tetrahedron; vol. 70; nb. 8; (2014); p. 1635 - 1645, View in Reaxys

27h

Jaudzems, Kristaps; Tars, Kaspars; Maurops, Gundars; Ivdra, Natalija; Otikovs, Martins; Leitans, Janis; Kanepe-Lapsa, Iveta; Domraceva, Ilona; Mutule, Ilze; Trapencieris, Peteris; Blackman, Michael J.; Jirgensons, Aigars; ACS Medicinal Chemistry Letters; vol. 5; nb. 4; (2014); p. 373 - 377, View in Reaxys

Zheng, Zisheng; Ma, Shuangyu; Tang, Linlin; Zhang-Negrerie, Daisy; Du, Yunfei; Zhao, Kang; Journal of Organic Chemistry; vol. 79; nb. 10; (2014); p. 4687 - 4693, View in Reaxys

He, Ruoyu; Jin, Xiqing; Chen, Hui; Huang, Zhi-Tang; Zheng, Qi-Yu; Wang, Congyang; Journal of the American Chemical Society; vol. 136; nb. 18; (2014); p. 6558 - 6561, View in Reaxys

Tomas-Mendivil, Eder; Garcia-Alvarez, Rocio; Vidal, Cristian; Crochet, Pascale; Cadierno, Victorio; ACS Catalysis; vol. 4; nb. 6; (2014); p. 1901 - 1910, View in Reaxys

Tu, Yahui; Zhang, Yi; Xu, Sheng; Zhang, Zhaoguo; Xie, Xiaomin; Synlett; vol. 25; nb. 20; (2014); p. 2938 - 2942; Art.No: ST-2014-W0578-L, View in Reaxys

Giurg; Mlochowski; Ambrozak; Polish Journal of Chemistry; vol. 76; nb. 12; (2002); p. 1713 - 1720, View in Reaxys; Kim, Jinho; Stahl, Shannon S.; ACS Catalysis; vol. 3; nb. 7; (2013); p. 1652 - 1656, View in Reaxys; Yadav, Dilip Kumar T.; Bhanage, Bhalchandra M.; European Journal of Organic Chemistry; nb. 23; (2013); p. 5106 - 5110, View in Reaxys

Mitamura, Takenori; Tsuboi, Yasunori; Iwata, Kimiyo; Tsuchii, Kaname; Nomoto, Akihiro; Sonoda, Motohiro; Ogawa, Akiya; Tetrahedron Letters; vol. 48; nb. 34; (2007); p. 5953 - 5957, View in Reaxys; Fazeli, Azadeh; Oskooie, Hossein A.; Beheshtiha, Yahya S.; Heravi, Majid M.; Valizadeh, Hassan; Bamoharram, Fatemeh F.; Monatshefte fur Chemie; vol. 144; nb. 9; (2013); p. 1407 - 1410, View in Reaxys

3ia

Rai, Ankita; Yadav, Lal Dhar S.; European Journal of Organic Chemistry; nb. 10; (2013); p. 1889 - 1893, View in Reaxys

Reddy, Mallu Chenna; Manikandan, Rajendran; Jeganmohan, Masilamani; Chemical Communications; vol. 49; nb. 54; (2013); p. 6060 - 6062, View in Reaxys

10m

Garcia-Alvarez, Rocio; Zablocka, Maria; Crochet, Pascale; Duhayon, Carine; Majoral, Jean-Pierre; Cadierno, Victorio; Green Chemistry; vol. 15; nb. 9; (2013); p. 2447 - 2456, View in Reaxys

3rh

Bhadra, Sukalyan; Dzik, Wojciech I.; Goossen, Lukas J.; Synthesis (Germany); vol. 45; nb. 17; (2013); p. 2387 2390; Art.No: SS-2013-Z0414-PSP, View in Reaxys

Shu, Zhibin; Ye, Yuxuan; Deng, Yifan; Zhang, Yan; Wang, Jianbo; Angewandte Chemie - International Edition; vol. 52; nb. 40; (2013); p. 10573 - 10576; Angew. Chem.; vol. 125; nb. 40; (2013); p. 10767 - 10770,4, View in Reaxys

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Zou, Tao; Feng, Xiujuan; Liu, Hesong; Yu, Xiaoqiang; Yamamoto, Yoshinori; Bao, Ming; RSC Advances; vol. 3; nb. 43; (2013); p. 20379 - 20384, View in Reaxys

Unsinn, Andreas; Wunderlich, Stefan H.; Jana, Anukul; Karaghiosoff, Konstantin; Knochel, Paul; Chemistry - A European Journal; vol. 19; nb. 43; (2013); p. 14687 - 14696, View in Reaxys

1; II

Patent; Selwood, David; Visintin, Cristina; Baker, David; Pryce, Gareth; Okuyama, Masahiro; US2008/262011; (2008); (A1) English, View in Reaxys

Furuya, Yoshiro; Ishihara, Kazuaki; Yamamoto, Hisashi; Bulletin of the Chemical Society of Japan; vol. 80; nb. 2; (2007); p. 400 - 406, View in Reaxys

educt to 1l, 1n

Zhang, Guolin; Hu, Yongzhou; Journal of Heterocyclic Chemistry; vol. 44; nb. 4; (2007); p. 919 - 922, View in Reaxys

I, R=3-OCH3

Elzein, Elfatih; Kalla, Rao; Li, Xiaofen; Perry, Thao; Parkhill, Eric; Palle, Venkata; Varkhedkar, Vaibahv; Gimbel, Art; Zeng, Dewan; Lustig, David; Leung, Kwan; Zablocki, Jeff; Bioorganic and Medicinal Chemistry Letters; vol. 16; nb. 2; (2006); p. 302 - 306, View in Reaxys

1l, Ar-CN, R=3MeO

Nakao, Yoshiaki; Oda, Shinichi; Yada, Akira; Hiyama, Tamejiro; Tetrahedron; vol. 62; nb. 32; (2006); p. 7567 7576, View in Reaxys

Lysen, Morten; Hansen, Henriette M.; Begtrup, Mikael; Kristensen, Jesper L.; Journal of Organic Chemistry; vol. 71; nb. 6; (2006); p. 2518 - 2520, View in Reaxys

educt to 6c

Enthaler, Stephan; Hagemann, Bernhard; Junge, Kathrin; Erre, Giulia; Beller, Matthias; European Journal of Organic Chemistry; nb. 13; (2006); p. 2912 - 2917, View in Reaxys

De Paulis, Tomas; Hemstapat, Kamondanai; Chen, Yelin; Zhang, Yongqin; Saleh, Samir; Alagille, David; Baldwin, Ronald M.; Tamagnan, Gilles D.; Conn, P. Jeffrey; Journal of Medicinal Chemistry; vol. 49; nb. 11; (2006); p. 3332 - 3344, View in Reaxys

Master, Hoshang E.; Khan, Shabana I.; Poojari, Krishna A.; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 7; (2003); p. 1249 - 1251, View in Reaxys; Master, Hoshang E.; Khan, Shabana I.; Poojari, Krishna A.; Bioorganic and Medicinal Chemistry; vol. 13; nb. 16; (2005); p. 4891 - 4899, View in Reaxys

Tab 1/7, Product

Stazi, Federica; Palmisano, Giovanni; Turconi, Marco; Santagostino, Marco; Tetrahedron Letters; vol. 46; nb. 11; (2005); p. 1815 - 1818, View in Reaxys

14a

Yeung, Kap-Sun; Farkas, Michelle E.; Kadow, John F.; Meanwell, Nicholas A.; Tetrahedron Letters; vol. 46; nb. 19; (2005); p. 3429 - 3432, View in Reaxys

Ar-CN, table 2, entry 6

Schareina, Thomas; Zapf, Alexander; Beller, Matthias; Tetrahedron Letters; vol. 46; nb. 15; (2005); p. 2585 - 2588, View in Reaxys

Cristau, Henri-Jean; Ouali, Armelle; Spindler, Jean-Francis; Taillefer, Marc; Chemistry - A European Journal; vol. 11; nb. 8; (2005); p. 2483 - 2492, View in Reaxys

Pincock; Canadian Journal of Chemistry; vol. 83; nb. 9; (2005); p. 1237 - 1252, View in Reaxys

Tab. I, entry 8

Kazemi, Foad; Kiasat, Ali Reza; Fadavipoor, Elham; Phosphorus, Sulfur and Silicon and the Related Elements; vol. 179; nb. 2; (2004); p. 433 - 436, View in Reaxys

Alanine, Alexander; Anselm, Lilli; Steward, Lucinda; Thomi, Stefan; Vifian, Walter; Groaning, Michael D.; Bioorganic and Medicinal Chemistry Letters; vol. 14; nb. 3; (2004); p. 817 - 821, View in Reaxys

Nakao, Yoshiaki; Oda, Shinichi; Hiyama, Tamejiro; Journal of the American Chemical Society; vol. 126; nb. 43; (2004); p. 13904 - 13905, View in Reaxys

substr. Tab. 2, entry 7

Shin, Hyunik; Choi, Bo Seung; Lee, Ki Kon; Choi, Hyeong-Wook; Chang, Jay Hyok; Lee, Kyu Woong; Nam, Do Hyun; Kim, No-Soo; Synthesis; nb. 16; (2004); p. 2629 - 2632, View in Reaxys

table 3. product 8.

Schareina, Thomas; Zapf, Alexander; Beller, Matthias; Journal of Organometallic Chemistry; vol. 689; nb. 24 SPEC. ISS.; (2004); p. 4576 - 4583, View in Reaxys

prod., Tab. 2, entry 12

Schareina, Thomas; Zapf, Alexander; Beller, Matthias; Chemical Communications; nb. 12; (2004); p. 1388 - 1389, View in Reaxys

ArCN (Tab. run 12-13)

Penney, Jonathan M.; Miller, Joseph A.; Tetrahedron Letters; vol. 45; nb. 25; (2004); p. 4989 - 4992, View in Reaxys

Table 2, entry 8

Sundermeier, Mark; Zapf, Alexander; Beller, Matthias; Angewandte Chemie - International Edition; vol. 42; nb. 14; (2003); p. 1661 - 1664, View in Reaxys

II, R7=m-MeOPh

Cywin, Charles L.; Zhao, Bao-Ping; McNeil, Daniel W.; Hrapchak, Matt; Prokopowicz III, Anthony S.; Goldberg, Daniel R.; Morwick, Tina M.; Gao, Amy; Jakes, Scott; Kashem, Mohammed; Magolda, Ronald L.; Soll, Richard M.; Player, Mark R.; Bobko, Mark A.; Rinker, James; DesJarlais, Renee L.; Winters, Michael P.; Bioorganic and Medicinal Chemistry Letters; vol. 13; nb. 8; (2003); p. 1415 - 1418, View in Reaxys

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Tab.2.run13

Sundermeier, Mark; Mutyala, Sateesh; Zapf, Alexander; Spannenberg, Anke; Beller, Matthias; Journal of Organometallic Chemistry; vol. 684; nb. 1-2; (2003); p. 50 - 55, View in Reaxys

Table 1. product 4

Srinivas; Mahender; Das, Biswanath; Chemistry Letters; vol. 32; nb. 8; (2003); p. 738 - 739, View in Reaxys

prod., Tab. 3, entry 3

Yamaguchi, Kazuya; Mizuno, Noritaka; Chemistry - A European Journal; vol. 9; nb. 18; (2003); p. 4353 - 4361, View in Reaxys

3-MeO-C6H4-CN

Sundermeier, Mark; Zapf, Alexander; Mutyala, Sateesh; Baumann, Wolfgang; Sans, Juergen; Weiss, Stefan; Beller, Matthias; Chemistry - A European Journal; vol. 9; nb. 8; (2003); p. 1828 - 1836, View in Reaxys

3-MeOC6H4CN

Wu, Jeff Xin; Beck, Brandon; Ren, Rex X.; Tetrahedron Letters; vol. 43; nb. 3; (2002); p. 387 - 389, View in Reaxys

3-(MeO)C6H4-CN

Srinivas; Reddy, E. Bolla; Das, Biswanath; Synlett; nb. 4; (2002); p. 625 - 627, View in Reaxys

ArCN, T 2/entry 4

Marcantonio, Karen M.; Frey, Lisa F.; Murry, Jerry A.; Chen, Cheng-Yi; Tetrahedron Letters; vol. 43; nb. 49; (2002); p. 8845 - 8848, View in Reaxys

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys

Table 1, Entry 7

Wolter, Martina; Nordmann, Gero; Job, Gabriel E; Buchwald, Stephen L; Organic letters; vol. 4; nb. 6; (2002); p. 973 - 976, View in Reaxys

RCN to 3e

Gangloff, Anthony R.; Litvak, Joane; Shelton, Emma J.; Sperandio, David; Wang, Vivian R.; Rice, Kenneth D.; Tetrahedron Letters; vol. 42; nb. 8; (2001); p. 1441 - 1443, View in Reaxys

Tab. 1, entry 4, prod.

Mori; Yamaguchi; Mizugaki; Ebitani; Kaneda; Chemical Communications; nb. 5; (2001); p. 461 - 462, View in Reaxys

3(MeO)-C6H4-CN

Das; Ramesh; Madhusudhan; Synlett; nb. 11; (2000); p. 1599 - 1600, View in Reaxys

Chen, Fen-Er; Peng, Zuo-Zhong; Fu, Han; Liu, Ji-Dong; Shao, Lan-Ying; Journal of Chemical Research - Part S; nb. 12; (1999); p. 726 - 727, View in Reaxys

Brooks, Paige R.; Wirtz, Michael C.; Vetelino, Michael G.; Rescek, Diane M.; Woodworth, Graeme F.; Morgan, Bradley P.; Coe, Jotham W.; Journal of Organic Chemistry; vol. 64; nb. 26; (1999); p. 9719 - 9721, View in Reaxys

3-CH3OC6H4CN

Walczynski; Timmerman; Zuiderveld; Zhang; Glinka; Farmaco; vol. 54; nb. 8; (1999); p. 533 - 541, View in Reaxys

Patent-Specific Data (5) Location in Patent References Patent; Wenzhou University; Xu, Qing; Yao, Song; Cao, Peihong; Wu, Jianzhang; Li, Huan; Wang, Jiabin; (10 pag.); CN106008370; (2016); (A) Chinese, View in Reaxys Patent; Nanjing University of Technology; Guo, Cheng; Gong, Xubin; Wu, Lou; Li, Qing; Wang, Jianjiang; (11 pag.); CN105777579; (2016); (A) Chinese, View in Reaxys Page/Page column

Patent; NOVARTIS AG; BEHNKE, Dirk; CARCACHE, David; ERTL, Peter; KOLLER, Manuel; ORAIN, David; US2014/57902; (2014); (A1) English, View in Reaxys Patent; Rexahn Pharmaceuticals, Inc.; US2008/182871; (2008); (A1) English, View in Reaxys Patent; Berlex Laboratories, Inc.; US6350746; (2002); (B1) English, View in Reaxys

Druglikeness (1) 1 of 1

LogP

1.66

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

33.02

Lipinski Number

Veber Number

Melting Point (2) 1 of 2

Melting Point [°C]

24 - 25

Location

supporting information

Chatupheeraphat, Adisak; Liao, Hsuan-Hung; Lee, Shao-Chi; Rueping, Magnus; Organic Letters; vol. 19; nb. 16; (2017); p. 4255 - 4258, View in Reaxys 2 of 2

Melting Point [°C]

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Exner; Bocek; Collection of Czechoslovak Chemical Communications; vol. 38; (1973); p. 50,53, View in Reaxys Boiling Point (11) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

References

115 - 118

Yamauchi; Chemical and Pharmaceutical Bulletin; vol. 41; nb. 11; (1993); p. 2042 - 2043, View in Reaxys

116

15.001

Capdevielle, Patrice; Lavigne, Andre; Maumy, Michel; Synthesis; nb. 6; (1989); p. 451 - 452, View in Reaxys

90 - 92

1.5

Deady et al.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 29; (1973); p. 115,120, View in Reaxys

104 - 105

Tsuzuki; Asabe; Journal of Chemical and Engineering Data; vol. 16; (1971); p. 108,109, View in Reaxys

128 - 130

Spagnolo et al.; Journal of the Chemical Society [Section] B: Physical Organic; (1971); p. 2006, View in Reaxys

160 - 168

120

Kanaoka et al.; Chemical and Pharmaceutical Bulletin; vol. 18; (1970); p. 397,398, View in Reaxys

132 - 133

Yamada,H. et al.; Bulletin of the Chemical Society of Japan; vol. 43; (1970); p. 1459 - 1472, View in Reaxys

119 - 120

Mndzhoyan; Pogosyan; Izvestiya Akademii Nauk Armyanskoi SSR, Khimicheskie Nauki; vol. 16; nb. 3; (1963); p. 263,264,265,266,267,268; Chem.Abstr.; vol. 60; nb. 6780c; (1964), View in Reaxys

116 - 120

Curd; Raison; Journal of the Chemical Society; (1947); p. 160,162, View in Reaxys

140

Bailar; Journal of the American Chemical Society; vol. 52; (1930); p. 3596,3597, View in Reaxys

111 - 112

12 - 13

Carothers; Bickford; Hurwitz; Journal of the American Chemical Society; vol. 49; (1927); p. 2908, View in Reaxys

Refractive Index (1) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C] 1.541

589

References Capdevielle, Patrice; Lavigne, Andre; Maumy, Michel; Synthesis; nb. 6; (1989); p. 451 - 452, View in Reaxys

Adsorption (MCS) (2) 1 of 2

Description (Adsorption (MCS))

Enthalpy of adsorption

Solvent (Adsorption (MCS))

acetonitrile; various solvent(s)

Temperature (Adsorption (MCS)) [°C]

Partner (Adsorption (MCS))

mercury electrode

Wegert, H.; Baumgaertel, H.; Berichte der Bunsen-Gesellschaft; vol. 84; nb. 3; (1980); p. 274 - 277, View in Reaxys 2 of 2

Description (Adsorption (MCS))

Adsorption

Lui; Mc Glynn; Journal of Molecular Spectroscopy; vol. 55; (1975); p. 163,171, View in Reaxys Chromatographic Data (1) Chromatographic Location data TLC (Thin layer chromatography)

References

supporting informa- Dighe, Shashikant U.; Chowdhury, Deepan; Batra, Sanjay; Advanced Synthesis and Catalysis; tion vol. 356; nb. 18; (2014); p. 3892 - 3896, View in Reaxys; Ganapathy, Dhandapani; Kotha, Surya Srinivas; Sekar, Govindasamy; Tetrahedron Letters; vol. 56; nb. 1; (2014); p. 172 - 178, View in Reaxys

Crystal Property Description (10) Colour & Other Location Properties

References

7/31

2018-05-30 15:33:17

colourless

supporting informa- Bhadra, Sukalyan; Dzik, Wojciech I.; Gooßen, Lukas J.; Angewandte Chemie - International tion Edition; vol. 52; nb. 10; (2013); p. 2959 - 2962; Angew. Chem.; vol. 125; nb. 10; (2013); p. 3031 3035,4, View in Reaxys; Yin, Weiyu; Wang, Chengming; Huang, Yong; Organic Letters; vol. 15; nb. 8; (2013); p. 1850 - 1853, View in Reaxys; Bhadra, Sukalyan; Dzik, Wojciech I.; Goossen, Lukas J.; Synthesis (Germany); vol. 45; nb. 17; (2013); p. 2387 - 2390; Art.No: SS-2013Z0414-PSP, View in Reaxys; Shu, Zhibin; Ye, Yuxuan; Deng, Yifan; Zhang, Yan; Wang, Jianbo; Angewandte Chemie - International Edition; vol. 52; nb. 40; (2013); p. 10573 - 10576; Angew. Chem.; vol. 125; nb. 40; (2013); p. 10767 - 10770,4, View in Reaxys; Ye, Jia-Qian; Zhang, Zhen-Lei; Zha, Zheng-Gen; Wang, Zhi-Yong; Chinese Chemical Letters; vol. 25; nb. 8; (2014); p. 1112 - 1114, View in Reaxys; Dighe, Shashikant U.; Chowdhury, Deepan; Batra, Sanjay; Advanced Synthesis and Catalysis; vol. 356; nb. 18; (2014); p. 3892 - 3896, View in Reaxys; Ganapathy, Dhandapani; Kotha, Surya Srinivas; Sekar, Govindasamy; Tetrahedron Letters; vol. 56; nb. 1; (2014); p. 172 - 178, View in Reaxys; Takise, Ryosuke; Itami, Kenichiro; Yamaguchi, Junichiro; Organic Letters; vol. 18; nb. 17; (2016); p. 4428 - 4431, View in Reaxys; Hyodo, Kengo; Togashi, Kosuke; Oishi, Naoki; Hasegawa, Genna; Uchida, Kingo; Organic Letters; vol. 19; nb. 11; (2017); p. 3005 - 3008, View in Reaxys

yellow

supporting informa- Rai, Ankita; Yadav, Lal Dhar S.; European Journal of Organic Chemistry; nb. 10; (2013); p. tion 1889 - 1893, View in Reaxys; Wang, Zhen; Chang, Sukbok; Organic Letters; vol. 15; nb. 8; (2013); p. 1990 - 1993, View in Reaxys; Tu, Yahui; Zhang, Yi; Xu, Sheng; Zhang, Zhaoguo; Xie, Xiaomin; Synlett; vol. 25; nb. 20; (2014); p. 2938 - 2942; Art.No: ST-2014-W0578-L, View in Reaxys; Kelly, Christopher B.; Lambert, Kyle M.; Mercadante, Michael A.; Ovian, John M.; Bailey, William F.; Leadbeater, Nicholas E.; Angewandte Chemie - International Edition; vol. 54; nb. 14; (2015); p. 4241 - 4245, View in Reaxys; Zou, Tao; Yu, Xiaoqiang; Feng, Xiujuan; Bao, Ming; Chemical Communications; vol. 51; nb. 53; (2015); p. 10714 - 10717, View in Reaxys; Zhu, Yamin; Li, Linyi; Shen, Zengming; Chemistry - A European Journal; vol. 21; nb. 38; (2015); p. 13246 - 13252, View in Reaxys; Kim, Kicheol; Hong, Soon Hyeok; Advanced Synthesis and Catalysis; vol. 359; nb. 14; (2017); p. 2345 - 2351, View in Reaxys

white

supporting informa- Reeves, Jonathan T.; Malapit, Christian A.; Buono, Frederic G.; Sidhu, Kanwar P.; Marsini, tion Maurice A.; Sader, C. Avery; Fandrick, Keith R.; Busacca, Carl A.; Senanayake, Chris H.; Journal of the American Chemical Society; vol. 137; nb. 29; (2015); p. 9481 - 9488, View in Reaxys; An, Xiao-De; Yu, Shouyun; Organic Letters; vol. 17; nb. 20; (2015); p. 5064 5067, View in Reaxys; Malapit, Christian A.; Reeves, Jonathan T.; Busacca, Carl A.; Howell, Amy R.; Senanayake, Chris H.; Angewandte Chemie - International Edition; vol. 55; nb. 1; (2016); p. 326 - 330; Angew. Chem.; vol. 128; nb. 1; (2016); p. 334 - 338, View in Reaxys; Shi, Shicheng; Szostak, Michal; Organic Letters; vol. 19; nb. 12; (2017); p. 3095 - 3098, View in Reaxys; Chatupheeraphat, Adisak; Liao, Hsuan-Hung; Lee, Shao-Chi; Rueping, Magnus; Organic Letters; vol. 19; nb. 16; (2017); p. 4255 - 4258, View in Reaxys

brown

Nimnual, Phongprapan; Tummatorn, Jumreang; Thongsornkleeb, Charnsak; Ruchirawat, Somsak; Journal of Organic Chemistry; vol. 80; nb. 17; (2015); p. 8657 - 8667, View in Reaxys

white

Zou, Tao; Feng, Xiujuan; Liu, Hesong; Yu, Xiaoqiang; Yamamoto, Yoshinori; Bao, Ming; RSC Advances; vol. 3; nb. 43; (2013); p. 20379 - 20384, View in Reaxys

colourless

supporting informa- Gowrisankar, Saravanan; Neumann, Helfried; Beller, Matthias; Chemistry - A European Jourtion nal; vol. 18; nb. 9; (2012); p. 2498 - 2502, View in Reaxys

yellow

supporting informa- Kim, Jinho; Choi, Jiho; Shin, Kwangmin; Chang, Sukbok; Journal of the American Chemical tion Society; vol. 134; nb. 5; (2012); p. 2528 - 2531, View in Reaxys

white

supporting informa- Jiang, Zhaoqiong; Huang, Qing; Chen, Si; Long, Lasheng; Zhou, Xiangge; Advanced Synthetion sis and Catalysis; vol. 354; nb. 4; (2012); p. 589 - 592, View in Reaxys

colourless

Mino, Takashi; Koizumi, Tomoko; Shibuya, Masanori; Hirai, Kiminori; Sakamoto, Masami; Fujita, Tsutomu; Heterocycles; vol. 83; nb. 1; (2011); p. 163 - 169, View in Reaxys

light-yellow

Wolter, Martina; Nordmann, Gero; Job, Gabriel E; Buchwald, Stephen L; Organic letters; vol. 4; nb. 6; (2002); p. 973 - 976, View in Reaxys

Dissociation Energy (1) Dissociation Ener- Bond Type gy [Jmol-1] 270467

O-CH3

References Suryan, M. M.; Kafafi, S. A.; Stein, S. E.; Journal of the American Chemical Society; vol. 111; nb. 13; (1989); p. 4594 - 4600, View in Reaxys

Electrochemical Characteristics (1) 1 of 1

Description (Electrochemical Characteristics)

polarographic half-wave potential

Solvent (Electrochemical Characteristics)

dimethylformamide

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Comment (Electrochemical Characteristics)

-2.26 V; Product: /BRN= 5927916/. No. of transm. electrons: 1. Method: voltammetry. Description: Bu4NPF6 solution as electrolyte; working electrode: glassy carbon disc electrode with a calomel reference electrode and Pt wire counter electrode

Product

C8H7NO(1-)

Prest, Rita; Degrand, Chantal; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1989); p. 607 - 612, View in Reaxys Further Information (3) Description (FurReferences ther Information) Further information Florencio et al.; Organic Mass Spectrometry; vol. 13; (1978); p. 735, View in Reaxys Further information Buchs; Helvetica Chimica Acta; vol. 53; (1970); p. 2026, View in Reaxys Further information Marthe; Bulletin de la Societe Chimique de France; (1963); p. 24, View in Reaxys Ionization Potential (1) References Buchs; Helvetica Chimica Acta; vol. 53; (1970); p. 2026, View in Reaxys; Brown; Organic Mass Spectrometry; vol. 4; (1970); p. 519,521, View in Reaxys Molecular Deformation (1) Description (MoReferences lecular Deformation) Fundamental vibra- Kumar; Rao; Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy; vol. 53 A; nb. 12; (1997); p. 2041 tions - 2048, View in Reaxys NMR Spectroscopy (48) 1 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Bhadra, Sukalyan; Dzik, Wojciech I.; Gooßen, Lukas J.; Angewandte Chemie - International Edition; vol. 52; nb. 10; (2013); p. 2959 - 2962; Angew. Chem.; vol. 125; nb. 10; (2013); p. 3031 - 3035,4, View in Reaxys; Rai, Ankita; Yadav, Lal Dhar S.; European Journal of Organic Chemistry; nb. 10; (2013); p. 1889 - 1893, View in Reaxys; Wang, Zhen; Chang, Sukbok; Organic Letters; vol. 15; nb. 8; (2013); p. 1990 - 1993, View in Reaxys; Shu, Zhibin; Ye, Yuxuan; Deng, Yifan; Zhang, Yan; Wang, Jianbo; Angewandte Chemie - International Edition; vol. 52; nb. 40; (2013); p. 10573 - 10576; Angew. Chem.; vol. 125; nb. 40; (2013); p. 10767 - 10770,4, View in Reaxys; Ye, Jia-Qian; Zhang, Zhen-Lei; Zha, Zheng-Gen; Wang, Zhi-Yong; Chinese Chemical Letters; vol. 25; nb. 8; (2014); p. 1112 - 1114, View in Reaxys; Tu, Yahui; Zhang, Yi; Xu, Sheng; Zhang, Zhaoguo; Xie, Xiaomin; Synlett; vol. 25; nb. 20; (2014); p. 2938 - 2942; Art.No: ST-2014-W0578-L, View in Reaxys; Ganapathy, Dhandapani; Kotha, Surya Srinivas; Sekar, Govindasamy; Tetrahedron Letters; vol. 56; nb. 1; (2014); p. 172 - 178, View in Reaxys; Zou, Tao; Yu, Xiaoqiang; Feng, Xiujuan; Bao, Ming; Chemical Communications; vol. 51; nb. 53; (2015); p. 10714 - 10717, View in Reaxys; Reeves, Jonathan T.; Malapit, Christian A.; Buono, Frederic G.; Sidhu, Kanwar P.; Marsini, Maurice A.; Sader, C. Avery; Fandrick, Keith R.; Busacca, Carl A.; Senanayake, Chris H.; Journal of the American Chemical Society; vol. 137; nb. 29; (2015); p. 9481 - 9488, View in Reaxys; An, Xiao-De; Yu, Shouyun; Organic Letters; vol. 17; nb. 20; (2015); p. 5064 - 5067, View in Reaxys; Malapit, Christian A.; Reeves, Jonathan T.; Busacca, Carl A.; Howell, Amy R.; Senanayake, Chris H.; Angewandte Chemie - International Edition; vol. 55; nb. 1; (2016); p. 326 - 330; Angew. Chem.; vol. 128; nb. 1; (2016); p. 334 - 338, View in Reaxys; Takise, Ryosuke; Itami, Kenichiro; Yamaguchi, Junichiro; Organic Letters; vol. 18; nb. 17; (2016); p. 4428 - 4431, View in Reaxys; Ray, Ritwika; Chandra, Shubhadeep; Yadav, Vishal; Mondal, Prasenjit; Maiti, Debabrata; Lahiri, Goutam Kumar; Chemical Communications; vol. 53; nb. 28; (2017); p. 4006 - 4009, View in Reaxys; Hyodo, Kengo; Togashi, Kosuke; Oishi, Naoki; Hasegawa, Genna; Uchida, Kingo; Organic Letters; vol. 19; nb. 11; (2017); p. 3005 - 3008, View in Reaxys 2 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

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Frequency (NMR Spectro- 101 scopy) [MHz] Location

supporting information

Bhadra, Sukalyan; Dzik, Wojciech I.; Gooßen, Lukas J.; Angewandte Chemie - International Edition; vol. 52; nb. 10; (2013); p. 2959 - 2962; Angew. Chem.; vol. 125; nb. 10; (2013); p. 3031 - 3035,4, View in Reaxys; Bhadra, Sukalyan; Dzik, Wojciech I.; Goossen, Lukas J.; Synthesis (Germany); vol. 45; nb. 17; (2013); p. 2387 - 2390; Art.No: SS-2013-Z0414-PSP, View in Reaxys; An, Xiao-De; Yu, Shouyun; Organic Letters; vol. 17; nb. 20; (2015); p. 5064 - 5067, View in Reaxys; Ray, Ritwika; Chandra, Shubhadeep; Yadav, Vishal; Mondal, Prasenjit; Maiti, Debabrata; Lahiri, Goutam Kumar; Chemical Communications; vol. 53; nb. 28; (2017); p. 4006 - 4009, View in Reaxys 3 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Rai, Ankita; Yadav, Lal Dhar S.; European Journal of Organic Chemistry; nb. 10; (2013); p. 1889 - 1893, View in Reaxys; Wang, Zhen; Chang, Sukbok; Organic Letters; vol. 15; nb. 8; (2013); p. 1990 - 1993, View in Reaxys; Shu, Zhibin; Ye, Yuxuan; Deng, Yifan; Zhang, Yan; Wang, Jianbo; Angewandte Chemie - International Edition; vol. 52; nb. 40; (2013); p. 10573 10576; Angew. Chem.; vol. 125; nb. 40; (2013); p. 10767 - 10770,4, View in Reaxys; Ye, Jia-Qian; Zhang, Zhen-Lei; Zha, Zheng-Gen; Wang, Zhi-Yong; Chinese Chemical Letters; vol. 25; nb. 8; (2014); p. 1112 - 1114, View in Reaxys; Tu, Yahui; Zhang, Yi; Xu, Sheng; Zhang, Zhaoguo; Xie, Xiaomin; Synlett; vol. 25; nb. 20; (2014); p. 2938 - 2942; Art.No: ST-2014W0578-L, View in Reaxys; Ganapathy, Dhandapani; Kotha, Surya Srinivas; Sekar, Govindasamy; Tetrahedron Letters; vol. 56; nb. 1; (2014); p. 172 - 178, View in Reaxys; Zou, Tao; Yu, Xiaoqiang; Feng, Xiujuan; Bao, Ming; Chemical Communications; vol. 51; nb. 53; (2015); p. 10714 - 10717, View in Reaxys; Reeves, Jonathan T.; Malapit, Christian A.; Buono, Frederic G.; Sidhu, Kanwar P.; Marsini, Maurice A.; Sader, C. Avery; Fandrick, Keith R.; Busacca, Carl A.; Senanayake, Chris H.; Journal of the American Chemical Society; vol. 137; nb. 29; (2015); p. 9481 - 9488, View in Reaxys; Malapit, Christian A.; Reeves, Jonathan T.; Busacca, Carl A.; Howell, Amy R.; Senanayake, Chris H.; Angewandte Chemie - International Edition; vol. 55; nb. 1; (2016); p. 326 - 330; Angew. Chem.; vol. 128; nb. 1; (2016); p. 334 - 338, View in Reaxys; Takise, Ryosuke; Itami, Kenichiro; Yamaguchi, Junichiro; Organic Letters; vol. 18; nb. 17; (2016); p. 4428 - 4431, View in Reaxys; Hyodo, Kengo; Togashi, Kosuke; Oishi, Naoki; Hasegawa, Genna; Uchida, Kingo; Organic Letters; vol. 19; nb. 11; (2017); p. 3005 - 3008, View in Reaxys 4 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 600 scopy) [MHz] Location

supporting information

Ye, Yong; Wang, Yanhua; Liu, Pengtang; Han, Fushe; Chinese Journal of Chemistry; vol. 31; nb. 1; (2013); p. 27 - 30, View in Reaxys; Chatupheeraphat, Adisak; Liao, Hsuan-Hung; Lee, Shao-Chi; Rueping, Magnus; Organic Letters; vol. 19; nb. 16; (2017); p. 4255 - 4258, View in Reaxys 5 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 150 scopy) [MHz] Location

supporting information

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Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 75 scopy) [MHz] Location

supporting information

Nimnual, Phongprapan; Tummatorn, Jumreang; Thongsornkleeb, Charnsak; Ruchirawat, Somsak; Journal of Organic Chemistry; vol. 80; nb. 17; (2015); p. 8657 - 8667, View in Reaxys; Cai, Yingxiao; Qian, Xin; Rrat, Alice; Auffrant, Audrey; Gosmini, Corinne; Advanced Synthesis and Catalysis; vol. 357; nb. 16-17; (2015); p. 3419 - 3423, View in Reaxys; Ghosh, Pranab; Pariyar, Gyan Chandra; Saha, Bittu; Subba, Raju; Synthetic Communications; vol. 46; nb. 8; (2016); p. 685 - 691, View in Reaxys; Ghosh, Pranab; Saha, Bittu; Pariyar, Gyan Chandra; Tamang, Abiral; Subba, Raju; Tetrahedron Letters; vol. 57; nb. 32; (2016); p. 3618 - 3621, View in Reaxys; Kim, Kicheol; Hong, Soon Hyeok; Advanced Synthesis and Catalysis; vol. 359; nb. 14; (2017); p. 2345 - 2351, View in Reaxys 7 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 500 scopy) [MHz] Location

supporting information

Shi, Shicheng; Szostak, Michal; Organic Letters; vol. 19; nb. 12; (2017); p. 3095 - 3098, View in Reaxys 8 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 125 scopy) [MHz] Location

supporting information

Shi, Shicheng; Szostak, Michal; Organic Letters; vol. 19; nb. 12; (2017); p. 3095 - 3098, View in Reaxys 9 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 499 scopy) [MHz] Location

supporting information

Kim, Kicheol; Hong, Soon Hyeok; Advanced Synthesis and Catalysis; vol. 359; nb. 14; (2017); p. 2345 - 2351, View in Reaxys 10 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

11/31

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Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 300 scopy) [MHz] Location

supporting information

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

24.84

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Yin, Weiyu; Wang, Chengming; Huang, Yong; Organic Letters; vol. 15; nb. 8; (2013); p. 1850 - 1853, View in Reaxys; Kelly, Christopher B.; Lambert, Kyle M.; Mercadante, Michael A.; Ovian, John M.; Bailey, William F.; Leadbeater, Nicholas E.; Angewandte Chemie - International Edition; vol. 54; nb. 14; (2015); p. 4241 - 4245, View in Reaxys 12 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

24.84

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Molla, Rostam Ali; Ghosh, Kajari; Tuhina; Manirul Islam; New Journal of Chemistry; vol. 39; nb. 2; (2015); p. 921 - 930, View in Reaxys; Zhu, Yamin; Li, Linyi; Shen, Zengming; Chemistry - A European Journal; vol. 21; nb. 38; (2015); p. 13246 13252, View in Reaxys 14 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

12/31

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Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

26.84

Frequency (NMR Spectro- 400.1 scopy) [MHz] Location

supporting information

Jiang, Zhaoqiong; Huang, Qing; Chen, Si; Long, Lasheng; Zhou, Xiangge; Advanced Synthesis and Catalysis; vol. 354; nb. 4; (2012); p. 589 - 592, View in Reaxys; Lambert, Kyle M.; Bobbitt, James M.; Eldirany, Sherif A.; Wiberg, Kenneth B.; Bailey, William F.; Organic Letters; vol. 16; nb. 24; (2014); p. 6484 - 6487, View in Reaxys 15 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

26.84

Frequency (NMR Spectro- 100.6 scopy) [MHz] Location

supporting information

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Zou, Tao; Feng, Xiujuan; Liu, Hesong; Yu, Xiaoqiang; Yamamoto, Yoshinori; Bao, Ming; RSC Advances; vol. 3; nb. 43; (2013); p. 20379 - 20384, View in Reaxys; Yadav, Arvind K.; Srivastava, Vishnu P.; Yadav, Lal Dhar S.; RSC Advances; vol. 4; nb. 8; (2014); p. 4181 - 4186, View in Reaxys 17 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 100 scopy) [MHz] Zou, Tao; Feng, Xiujuan; Liu, Hesong; Yu, Xiaoqiang; Yamamoto, Yoshinori; Bao, Ming; RSC Advances; vol. 3; nb. 43; (2013); p. 20379 - 20384, View in Reaxys; Yadav, Arvind K.; Srivastava, Vishnu P.; Yadav, Lal Dhar S.; RSC Advances; vol. 4; nb. 8; (2014); p. 4181 - 4186, View in Reaxys 18 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Coupling Nuclei

13/31

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Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Tan, Da-Wei; Xie, Jing-Bo; Li, Qi; Li, Hong-Xi; Li, Jun-Chi; Li, Hai-Yan; Lang, Jian-Ping; Dalton Transactions; vol. 43; nb. 37; (2014); p. 14061 - 14071, View in Reaxys 19 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Tan, Da-Wei; Xie, Jing-Bo; Li, Qi; Li, Hong-Xi; Li, Jun-Chi; Li, Hai-Yan; Lang, Jian-Ping; Dalton Transactions; vol. 43; nb. 37; (2014); p. 14061 - 14071, View in Reaxys 20 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

26.84

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Dighe, Shashikant U.; Chowdhury, Deepan; Batra, Sanjay; Advanced Synthesis and Catalysis; vol. 356; nb. 18; (2014); p. 3892 - 3896, View in Reaxys 21 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

26.84

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Dighe, Shashikant U.; Chowdhury, Deepan; Batra, Sanjay; Advanced Synthesis and Catalysis; vol. 356; nb. 18; (2014); p. 3892 - 3896, View in Reaxys 22 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

14/31

2018-05-30 15:33:17

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 300 scopy) [MHz] Location

supporting information

Gowrisankar, Saravanan; Neumann, Helfried; Beller, Matthias; Chemistry - A European Journal; vol. 18; nb. 9; (2012); p. 2498 - 2502, View in Reaxys; Ghosh, Pranab; Subba, Raju; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4885 - 4887, View in Reaxys 23 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 75 scopy) [MHz] Location

supporting information

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectro- 600.2 scopy) [MHz] Location

supporting information

Okamoto, Noriko; Ishikura, Minoru; Yanada, Reiko; Organic Letters; vol. 15; nb. 11; (2013); p. 2571 - 2573, View in Reaxys 25 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Bhadra, Sukalyan; Dzik, Wojciech I.; Goossen, Lukas J.; Synthesis (Germany); vol. 45; nb. 17; (2013); p. 2387 - 2390; Art.No: SS-2013-Z0414-PSP, View in Reaxys 26 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

15/31

2018-05-30 15:33:17

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Zhou, Wang; Xu, Jiaojiao; Zhang, Liangren; Jiao, Ning; Organic Letters; vol. 12; nb. 12; (2010); p. 2888 - 2891, View in Reaxys; Kim, Jinho; Choi, Jiho; Shin, Kwangmin; Chang, Sukbok; Journal of the American Chemical Society; vol. 134; nb. 5; (2012); p. 2528 - 2531, View in Reaxys 27 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Mino, Takashi; Koizumi, Tomoko; Shibuya, Masanori; Hirai, Kiminori; Sakamoto, Masami; Fujita, Tsutomu; Heterocycles; vol. 83; nb. 1; (2011); p. 163 - 169, View in Reaxys 29 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Mino, Takashi; Koizumi, Tomoko; Shibuya, Masanori; Hirai, Kiminori; Sakamoto, Masami; Fujita, Tsutomu; Heterocycles; vol. 83; nb. 1; (2011); p. 163 - 169, View in Reaxys 30 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectro- 300 scopy) [MHz] Location

supporting information

Anbarasan, Pazhamalai; Neumann, Helfried; Beller, Matthias; Chemistry - A European Journal; vol. 17; nb. 15; (2011); p. 4217 - 4222, View in Reaxys 31 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

16/31

2018-05-30 15:33:17

Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectro- 75 scopy) [MHz] Location

supporting information

Anbarasan, Pazhamalai; Neumann, Helfried; Beller, Matthias; Chemistry - A European Journal; vol. 17; nb. 15; (2011); p. 4217 - 4222, View in Reaxys 32 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

Location

supporting information

Ushkov, Alexander V.; Grushin, Vladimir V.; Journal of the American Chemical Society; vol. 133; nb. 28; (2011); p. 10999 11005, View in Reaxys 33 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

26.54

Frequency (NMR Spectro- 400.1 scopy) [MHz] Location

supporting information

Yeung, Pui Yee; Tsang, Chun Pui; Kwong, Fuk Yee; Tetrahedron Letters; vol. 52; nb. 52; (2011); p. 7038 - 7041, View in Reaxys 34 of 48

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

26.44

Frequency (NMR Spectro- 100.6 scopy) [MHz] Location

supporting information

Yeung, Pui Yee; Tsang, Chun Pui; Kwong, Fuk Yee; Tetrahedron Letters; vol. 52; nb. 52; (2011); p. 7038 - 7041, View in Reaxys 35 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 100 scopy) [MHz]

17/31

2018-05-30 15:33:17

Martin, Michael T.; Liu, Bing; Cooley Jr., Bobby E.; Eaddy, John F.; Tetrahedron Letters; vol. 48; nb. 14; (2007); p. 2555 2557, View in Reaxys 36 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 400 scopy) [MHz] Martin, Michael T.; Liu, Bing; Cooley Jr., Bobby E.; Eaddy, John F.; Tetrahedron Letters; vol. 48; nb. 14; (2007); p. 2555 2557, View in Reaxys 37 of 48

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 400 scopy) [MHz] Martin, Michael T.; Liu, Bing; Cooley Jr., Bobby E.; Eaddy, John F.; Tetrahedron Letters; vol. 48; nb. 14; (2007); p. 2555 2557, View in Reaxys 38 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Bromilow, John; Brownlee, Robert T. C.; Craik, David J.; Sadek, Maruse; Magnetic Resonance in Chemistry; vol. 24; (1986); p. 862 - 871, View in Reaxys; Cristau, Henri-Jean; Ouali, Armelle; Spindler, Jean-Francis; Taillefer, Marc; Chemistry - A European Journal; vol. 11; nb. 8; (2005); p. 2483 - 2492, View in Reaxys 39 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

Sprecher, Milon; Kost, Daniel; Journal of the American Chemical Society; vol. 116; nb. 3; (1994); p. 1016 - 1026, View in Reaxys; Cristau, Henri-Jean; Ouali, Armelle; Spindler, Jean-Francis; Taillefer, Marc; Chemistry - A European Journal; vol. 11; nb. 8; (2005); p. 2483 - 2492, View in Reaxys 40 of 48

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

CDCl3

Cristau, Henri-Jean; Ouali, Armelle; Spindler, Jean-Francis; Taillefer, Marc; Chemistry - A European Journal; vol. 11; nb. 8; (2005); p. 2483 - 2492, View in Reaxys 41 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

18/31

2018-05-30 15:33:17

Frequency (NMR Spectro- 300 scopy) [MHz] Wolter, Martina; Nordmann, Gero; Job, Gabriel E; Buchwald, Stephen L; Organic letters; vol. 4; nb. 6; (2002); p. 973 976, View in Reaxys 42 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

Temperature (NMR Spectroscopy) [°C]

Exner, Otto; Budesinsky, Milos; Collection of Czechoslovak Chemical Communications; vol. 56; nb. 11.1; (1991); p. 2234 2250, View in Reaxys 43 of 48

Description (NMR Spectroscopy)

Spin-spin coupling constants

Solvents (NMR Spectroscopy)

CDCl3

Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

1H-1H.

Exner, Otto; Budesinsky, Milos; Collection of Czechoslovak Chemical Communications; vol. 56; nb. 11.1; (1991); p. 2234 2250, View in Reaxys 44 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Temperature (NMR Spectroscopy) [°C]

Exner, Otto; Budesinsky, Milos; Magnetic Resonance in Chemistry; vol. 27; nb. 1; (1989); p. 27 - 36, View in Reaxys 45 of 48

Description (NMR Spectroscopy)

Spin-spin coupling constants

Solvents (NMR Spectroscopy)

CDCl3

Temperature (NMR Spectroscopy) [°C]

Comment (NMR Spectroscopy)

13C-13C.

Olah, George A.; Iyer, Pradeep S.; Prakash, G. K. Surya; Krishnamurthy, V. V.; Journal of the American Chemical Society; vol. 106; nb. 23; (1984); p. 7073 - 7077, View in Reaxys 46 of 48

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Yamada,H. et al.; Bulletin of the Chemical Society of Japan; vol. 43; (1970); p. 1459 - 1472, View in Reaxys; Jones,P.R.; Shelnut,J.G.; Journal of Organic Chemistry; vol. 44; nb. 5; (1979); p. 696 - 699, View in Reaxys 47 of 48

Description (NMR Spectroscopy)

NMR

Inamoto et al.; Tetrahedron Letters; (1977); p. 737,739, View in Reaxys; Bromilow et al.; Australian Journal of Chemistry; vol. 30; (1977); p. 351,352, 354, View in Reaxys; Bromilow; Brownlee; Tetrahedron Letters; (1975); p. 2113, View in Reaxys

19/31

2018-05-30 15:33:17

48 of 48

Description (NMR Spectroscopy)

Spectrum

Marthe; Bulletin de la Societe Chimique de France; (1963); p. 24, View in Reaxys IR Spectroscopy (18) 1 of 18

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat liquid

Nimnual, Phongprapan; Tummatorn, Jumreang; Thongsornkleeb, Charnsak; Ruchirawat, Somsak; Journal of Organic Chemistry; vol. 80; nb. 17; (2015); p. 8657 - 8667, View in Reaxys; Masjed, Samane Memar; Akhlaghinia, Batool; Zarghani, Monireh; Razavi, Nasrin; Australian Journal of Chemistry; vol. 70; nb. 1; (2017); p. 33 - 43, View in Reaxys 2 of 18

Description (IR Spectroscopy)

ATR (attenuated total reflectance); Bands

Location

supporting information

Chatupheeraphat, Adisak; Liao, Hsuan-Hung; Lee, Shao-Chi; Rueping, Magnus; Organic Letters; vol. 19; nb. 16; (2017); p. 4255 - 4258, View in Reaxys 3 of 18

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Location

supporting information

Ghosh, Pranab; Subba, Raju; Tetrahedron Letters; vol. 54; nb. 36; (2013); p. 4885 - 4887, View in Reaxys; Ganapathy, Dhandapani; Kotha, Surya Srinivas; Sekar, Govindasamy; Tetrahedron Letters; vol. 56; nb. 1; (2014); p. 172 - 178, View in Reaxys; Ghosh, Pranab; Pariyar, Gyan Chandra; Saha, Bittu; Subba, Raju; Synthetic Communications; vol. 46; nb. 8; (2016); p. 685 - 691, View in Reaxys; Ghosh, Pranab; Saha, Bittu; Pariyar, Gyan Chandra; Tamang, Abiral; Subba, Raju; Tetrahedron Letters; vol. 57; nb. 32; (2016); p. 3618 - 3621, View in Reaxys 4 of 18

Description (IR Spectroscopy)

Intensity of IR bands; ATR (attenuated total reflectance); Bands

Solvent (IR Spectroscopy)

neat liquid

Location

supporting information

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Yadav, Arvind K.; Srivastava, Vishnu P.; Yadav, Lal Dhar S.; RSC Advances; vol. 4; nb. 8; (2014); p. 4181 - 4186, View in Reaxys 6 of 18

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

sodium chloride

Location

supporting information

Kim, Jinho; Choi, Jiho; Shin, Kwangmin; Chang, Sukbok; Journal of the American Chemical Society; vol. 134; nb. 5; (2012); p. 2528 - 2531, View in Reaxys 7 of 18

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

neat liquid

Mino, Takashi; Koizumi, Tomoko; Shibuya, Masanori; Hirai, Kiminori; Sakamoto, Masami; Fujita, Tsutomu; Heterocycles; vol. 83; nb. 1; (2011); p. 163 - 169, View in Reaxys 8 of 18

Description (IR Spectroscopy)

Bands

Location

supporting information

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2018-05-30 15:33:17

Comment (IR Spectroscopy)

neat (no solvent)

Anbarasan, Pazhamalai; Neumann, Helfried; Beller, Matthias; Chemistry - A European Journal; vol. 17; nb. 15; (2011); p. 4217 - 4222, View in Reaxys 9 of 18

Description (IR Spectroscopy)

Bands

Location

supporting information

Comment (IR Spectroscopy)

neat liquid

Zhou, Wang; Xu, Jiaojiao; Zhang, Liangren; Jiao, Ning; Organic Letters; vol. 12; nb. 12; (2010); p. 2888 - 2891, View in Reaxys 10 of 18

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

2231 cm**(-1)

Rutan, Kimberly J.; Heldrich, Frederick J.; Borges, Lawrence F.; Journal of Organic Chemistry; vol. 60; nb. 9; (1995); p. 2948 - 2950, View in Reaxys 11 of 18

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

2215 cm**(-1)

Sprecher, Milon; Kost, Daniel; Journal of the American Chemical Society; vol. 116; nb. 3; (1994); p. 1016 - 1026, View in Reaxys 12 of 18

Description (IR Spectroscopy)

Intensity of IR bands

Deady et al.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 29; (1973); p. 115,120, View in Reaxys; Binev, Ivan G.; Kuzmanova, Rositsa B.; Kaneti, Jose; Juchnovski, Ivan N.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1982); p. 1533 - 1536, View in Reaxys 13 of 18

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

dimethylsulfoxide

Comment (IR Spectroscopy)

2229 cm**(-1)

Binev, Ivan G.; Kuzmanova, Rositsa B.; Kaneti, Jose; Juchnovski, Ivan N.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1982); p. 1533 - 1536, View in Reaxys 14 of 18

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

hexamethylphosphoric acid triamide

Comment (IR Spectroscopy)

2229 cm**(-1)

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

3075 - 155 cm**(-1)

Goel, R.K.; Agarwal, M.L.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 38; nb. 5; (1982); p. 583 - 590, View in Reaxys 16 of 18

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

gas

21/31

2018-05-30 15:33:17

Comment (IR Spectroscopy)

43679 - 34222 cm**(-1)

Goel, R.K.; Agarwal, M.L.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 38; nb. 5; (1982); p. 583 - 590, View in Reaxys 17 of 18

Description (IR Spectroscopy)

Bands

Jones,P.R.; Shelnut,J.G.; Journal of Organic Chemistry; vol. 44; nb. 5; (1979); p. 696 - 699, View in Reaxys; Deady et al.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 29; (1973); p. 115,120, View in Reaxys 18 of 18

Description (IR Spectroscopy)

Kanaoka et al.; Chemical and Pharmaceutical Bulletin; vol. 18; (1970); p. 397,398, View in Reaxys; Exner; Bocek; Collection of Czechoslovak Chemical Communications; vol. 38; (1973); p. 50,53, View in Reaxys; Juchnowski et al.; Izvestiya na Otdelenieto za Khimicheski Nauki (Bulgarska Akademiya na Naukite); vol. 10; (1977); p. 554,558, View in Reaxys; Deady et al.; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 29; (1973); p. 115,120, View in Reaxys; Juchnovski; Binev; Tetrahedron; vol. 33; (1977); p. 2993, View in Reaxys Mass Spectrometry (20) Description (Mass Location Spectrometry) electron impact (EI); spectrum

electrospray ionisation (ESI); spectrum

References

supporting informa- Rai, Ankita; Yadav, Lal Dhar S.; European Journal of Organic Chemistry; nb. 10; (2013); p. tion 1889 - 1893, View in Reaxys; Yin, Weiyu; Wang, Chengming; Huang, Yong; Organic Letters; vol. 15; nb. 8; (2013); p. 1850 - 1853, View in Reaxys; Chatupheeraphat, Adisak; Liao, HsuanHung; Lee, Shao-Chi; Rueping, Magnus; Organic Letters; vol. 19; nb. 16; (2017); p. 4255 4258, View in Reaxys Masjed, Samane Memar; Akhlaghinia, Batool; Zarghani, Monireh; Razavi, Nasrin; Australian Journal of Chemistry; vol. 70; nb. 1; (2017); p. 33 - 43, View in Reaxys

electrospray ionisa- supporting informa- Hyodo, Kengo; Togashi, Kosuke; Oishi, Naoki; Hasegawa, Genna; Uchida, Kingo; Organic tion (ESI); liquid tion Letters; vol. 19; nb. 11; (2017); p. 3005 - 3008, View in Reaxys chromatography mass spectrometry (LCMS); spectrum high resolution supporting informa- Takise, Ryosuke; Itami, Kenichiro; Yamaguchi, Junichiro; Organic Letters; vol. 18; nb. 17; mass spectrometry tion (2016); p. 4428 - 4431, View in Reaxys (HRMS); APCI (atmospheric pressure chemical ionization); spectrum gas chromatograsupporting informa- Kelly, Christopher B.; Lambert, Kyle M.; Mercadante, Michael A.; Ovian, John M.; Bailey, phy mass spectrom- tion William F.; Leadbeater, Nicholas E.; Angewandte Chemie - International Edition; vol. 54; nb. etry (GCMS); elec14; (2015); p. 4241 - 4245, View in Reaxys tron impact (EI); spectrum high resolution mass spectrometry (HRMS); electrospray ionisation (ESI); time-offlight mass spectra (TOFMS); spectrum

Nimnual, Phongprapan; Tummatorn, Jumreang; Thongsornkleeb, Charnsak; Ruchirawat, Somsak; Journal of Organic Chemistry; vol. 80; nb. 17; (2015); p. 8657 - 8667, View in Reaxys

high resolution mass spectrometry (HRMS); electrospray ionisation (ESI); spectrum

supporting informa- Zhu, Yamin; Li, Linyi; Shen, Zengming; Chemistry - A European Journal; vol. 21; nb. 38; tion (2015); p. 13246 - 13252, View in Reaxys

high resolution mass spectrometry (HRMS); electron impact (EI); spectrum

supporting informa- Cai, Yingxiao; Qian, Xin; Rrat, Alice; Auffrant, Audrey; Gosmini, Corinne; Advanced Syntion thesis and Catalysis; vol. 357; nb. 16-17; (2015); p. 3419 - 3423, View in Reaxys

22/31

2018-05-30 15:33:17

high resolution mass spectrometry (HRMS); electron impact (EI); spectrum

Yadav, Arvind K.; Srivastava, Vishnu P.; Yadav, Lal Dhar S.; RSC Advances; vol. 4; nb. 8; (2014); p. 4181 - 4186, View in Reaxys

gas chromatograsupporting informa- Bhadra, Sukalyan; Dzik, Wojciech I.; Gooßen, Lukas J.; Angewandte Chemie - International phy mass spectrom- tion Edition; vol. 52; nb. 10; (2013); p. 2959 - 2962; Angew. Chem.; vol. 125; nb. 10; (2013); p. 3031 etry (GCMS); spec3035,4, View in Reaxys trum spectrum

supporting informa- Bhadra, Sukalyan; Dzik, Wojciech I.; Goossen, Lukas J.; Synthesis (Germany); vol. 45; nb. 17; tion (2013); p. 2387 - 2390; Art.No: SS-2013-Z0414-PSP, View in Reaxys

HRMS (High reso- supporting informa- Kim, Jinho; Choi, Jiho; Shin, Kwangmin; Chang, Sukbok; Journal of the American Chemical lution mass spection Society; vol. 134; nb. 5; (2012); p. 2528 - 2531, View in Reaxys trometry); EI (Electron impact); Spectrum GCMS (Gas chromatography mass spectrometry); EI (Electron impact); Spectrum GCMS (Gas chromatography mass spectrometry); Spectrum

Jiang, Zhaoqiong; Huang, Qing; Chen, Si; Long, Lasheng; Zhou, Xiangge; Advanced Synthesis and Catalysis; vol. 354; nb. 4; (2012); p. 589 - 592, View in Reaxys

supporting informa- Tian, Xinzhe; Sun, Yanpei; Dong, Chuanhua; Zhang, Kaixuan; Liang, Tengfei; Zhang, Yu; tion Hou, Chaodong; Chemistry Letters; vol. 41; nb. 7; (2012); p. 719 - 721, View in Reaxys

EI (Electron impact); Spectrum

Mino, Takashi; Koizumi, Tomoko; Shibuya, Masanori; Hirai, Kiminori; Sakamoto, Masami; Fujita, Tsutomu; Heterocycles; vol. 83; nb. 1; (2011); p. 163 - 169, View in Reaxys

EI (Electron impact); GCMS (Gas chromatography mass spectrometry); Spectrum

supporting informa- Anbarasan, Pazhamalai; Neumann, Helfried; Beller, Matthias; Chemistry - A European Jourtion nal; vol. 17; nb. 15; (2011); p. 4217 - 4222, View in Reaxys

HRMS (High resolution mass spectrometry); Spectrum

supporting informa- Anbarasan, Pazhamalai; Neumann, Helfried; Beller, Matthias; Chemistry - A European Jourtion nal; vol. 17; nb. 15; (2011); p. 4217 - 4222, View in Reaxys

Spectrum

supporting informa- Zhou, Wang; Xu, Jiaojiao; Zhang, Liangren; Jiao, Ning; Organic Letters; vol. 12; nb. 12; tion (2010); p. 2888 - 2891, View in Reaxys Brown; Organic Mass Spectrometry; vol. 4; (1970); p. 519,521, View in Reaxys; Florencio et al.; Organic Mass Spectrometry; vol. 13; (1978); p. 735, View in Reaxys; Beynon et al.; Organic Mass Spectrometry; vol. 7; (1973); p. 785,790, View in Reaxys; Cooks et al.; Journal of the American Chemical Society; vol. 95; (1973); p. 1732,1733, View in Reaxys

appearance potentials

Brown; Organic Mass Spectrometry; vol. 4; (1970); p. 519,521, View in Reaxys

UV/VIS Spectroscopy (8) 1 of 8

Solvent (UV/VIS Spectroscopy)

methanol

Comment (UV/VIS Spectroscopy)

Remark: 25 deg C

Absorption Maxima (UV/ VIS) [nm]

290

Ext./Abs. Coefficient [l·mol-1cm-1]

2960

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys; Pincock; Canadian Journal of Chemistry; vol. 83; nb. 9; (2005); p. 1237 - 1252, View in Reaxys 2 of 8

Solvent (UV/VIS Spectroscopy)

cyclohexane

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Comment (UV/VIS Spectroscopy)

Remark: 25 deg C

Absorption Maxima (UV/ VIS) [nm]

288

Ext./Abs. Coefficient [l·mol-1cm-1]

2980

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

methanol

Comment (UV/VIS Spectroscopy)

Remark: 25 deg C

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys 4 of 8

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

cyclohexane

Comment (UV/VIS Spectroscopy)

Remark: 25 deg C

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys 5 of 8

Description (UV/VIS Spectroscopy)

Spectrum

Findley et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 4511,4514, View in Reaxys 6 of 8

Description (UV/VIS Spectroscopy)

UV/VIS

Tsuzuki; Asabe; Journal of Chemical and Engineering Data; vol. 16; (1971); p. 108,109, View in Reaxys; Exner; Vetesnik; Collection of Czechoslovak Chemical Communications; vol. 43; (1978); p. 2763,2766, View in Reaxys 7 of 8

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

ethanol

Absorption Maxima (UV/ VIS) [nm]

230; 291

Leandri; Spinelli; Bollettino Scientifico della Facolta di Chimica Industriale di Bologna; vol. 15; (1957); p. 90,93, View in Reaxys 8 of 8

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

cyclohexane

Absorption Maxima (UV/ VIS) [nm]

228; 238; 288; 297

Leandri; Spinelli; Bollettino Scientifico della Facolta di Chimica Industriale di Bologna; vol. 15; (1957); p. 90,93, View in Reaxys ESR Spectroscopy (1) 1 of 1

Description (ESR Spectro- Signals scopy) Solvents (ESR Spectrosco- ethanol py)

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Temperature (ESR Spectroscopy) [°C]

-196.2

Wagner, Peter J.; May, Mary L.; Journal of Physical Chemistry; vol. 95; nb. 25; (1991); p. 10317 - 10321, View in Reaxys Luminescence Spectroscopy (2) Description (Lumi- References nescence Spectroscopy) Luminescence lifetime

Carsey et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 4502,4505-4506, View in Reaxys

Luminescence

Findley et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 4511,4514, View in Reaxys

Fluorescence Spectroscopy (10) Description (Fluo- Solvent (Fluoresrescence Spectrocence Spectroscoscopy) py)

Temperature (Fluorescence Spectroscopy) [°C]

Comment (Fluores- References cence Spectroscopy)

Fluorescence quantum yield

Pincock; Canadian Journal of Chemistry; vol. 83; nb. 9; (2005); p. 1237 - 1252, View in Reaxys

Fluorescence lifetime

Pincock; Canadian Journal of Chemistry; vol. 83; nb. 9; (2005); p. 1237 - 1252, View in Reaxys

Fluorescence decay kinetics

Pincock; Canadian Journal of Chemistry; vol. 83; nb. 9; (2005); p. 1237 - 1252, View in Reaxys

Maxima

methanol

Maxima

cyclohexane

Fluorescence lifetime

solvent dependence

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys

Fluorescence quantum yield

solvent dependence

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys

Fluorescence decay kinetics

solvent dependence

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys

Spectrum

methanol

Pincock, Alexandra L.; Pincock, James A.; Stefanova, Roumiana; Journal of the American Chemical Society; vol. 124; nb. 33; (2002); p. 9768 - 9778, View in Reaxys

Fluorescence

Lui; Mc Glynn; Journal of Molecular Spectroscopy; vol. 55; (1975); p. 163,171, View in Reaxys; Carsey et al.; Journal of the American Chemical Society; vol. 101; (1979); p. 4502,4505-4506, View in Reaxys

Phosphorescence Spectroscopy (1) Description (Phos- References phorescence Spectroscopy) Phosphorescence

Medchem (2)

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1 of 2

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Toxicity was measured as population growth impairment to Tetrahymena pyriformis

Biological Species/NCBI ID

Tetrahymena pyriformis

Substance RN

1932666View in Reaxys

Measurement Parameter

qualitative

Qualitative value

Not Published

Cronin; Schultz; Chemical Research in Toxicology; vol. 14; nb. 9; (2001); p. 1284 - 1295, View in Reaxys 2 of 2

Bioassay Category

Toxicity/Safety Pharmacology

Bioassay Details

Toxicity of the compound determined as negative log of inhibitory growth concentration in Tetrahymena pyriformis

Biological Species/NCBI ID

Tetrahymena pyriformis

Substance RN

1932666View in Reaxys

Qualitative Results

pIGC50 not calculated

Measurement Parameter

qualitative

Measurement Object

pIGC50

Perez Gonzalez, Maykel; Gonzalez Diaz, Humberto; Cabrera, Miguel Angel; Molina Ruiz, Reinaldo; Bioorganic and Medicinal Chemistry; vol. 12; nb. 4; (2004); p. 735 - 744, View in Reaxys

Reaxys ID 7021073 View in Reaxys

2/5 CAS Registry Number: 159528-75-3 Chemical Name: 3-methoxybenzo<13C>nitrile; [nitrile-13C]-3-methoxybenzonitrile; 3-methoxybenzo-[13C]-nitrile Linear Structure Formula: C7 (13)CH7NO Molecular Formula: C8H7NO Molecular Weight: 134.139 Type of Substance: isocyclic InChI Key: KLXSUMLEPNAZFK-PTQBSOBMSA-N Note:

N O

13C

Substance Label (3) Label References 11

Fryatt, Tara; Botting, Nigel P.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 48; nb. 13; (2005); p. 951 - 969, View in Reaxys

Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys

Carr; Cable; Wells; Sutherland; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 34; nb. 9; (1994); p. 887 - 897, View in Reaxys

Patent-Specific Data (1) References Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys Druglikeness (1) 1 of 1

LogP

1.66

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

33.02

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Lipinski Number

Veber Number

Crystal Property Description (1) Colour & Other References Properties yellow

Fryatt, Tara; Botting, Nigel P.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 48; nb. 13; (2005); p. 951 - 969, View in Reaxys; Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys

NMR Spectroscopy (7) 1 of 7

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 300 scopy) [MHz] Fryatt, Tara; Botting, Nigel P.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 48; nb. 13; (2005); p. 951 969, View in Reaxys 2 of 7

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 300 scopy) [MHz] Fryatt, Tara; Botting, Nigel P.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 48; nb. 13; (2005); p. 951 969, View in Reaxys 3 of 7

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 75.46 scopy) [MHz] Fryatt, Tara; Botting, Nigel P.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 48; nb. 13; (2005); p. 951 969, View in Reaxys 4 of 7

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Original Text (NMR Spec- 8H (300 MHZ ; CDC13) 3.82 (3H, s, OMe), 7.11-7. 14 (2H, m, H-2,6), 7.23-7. 25 (1H, m, H-4) troscopy) and 7.33-7. 37 (1H, m, H-5) Comment (NMR Spectroscopy)

Signals given

Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys 5 of 7

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

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Original Text (NMR Spec- 8C (75 MHz; CDC13) 55.5 (OMe), 116.9 (C-4), 118.8 (13CN), 119.4 (C-2), 124.6 (C-5), 130.4 troscopy) (C-6) and 159.8 (C-3') Comment (NMR Spectroscopy)

Signals given

Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys 6 of 7

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

Carr; Cable; Wells; Sutherland; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 34; nb. 9; (1994); p. 887 897, View in Reaxys 7 of 7

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Carr; Cable; Wells; Sutherland; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 34; nb. 9; (1994); p. 887 897, View in Reaxys IR Spectroscopy (3) 1 of 3

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat liquid

Fryatt, Tara; Botting, Nigel P.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 48; nb. 13; (2005); p. 951 969, View in Reaxys 2 of 3

Description (IR Spectroscopy)

Neat (no solvent)

Original Text (IR Spectroscopy)

VMAX (NEAT)/CM~L 2179 (CN) and 1579 (C=C)

Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys 3 of 3

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

nujol

Comment (IR Spectroscopy)

2839 - 682 cm**(-1)

Carr; Cable; Wells; Sutherland; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 34; nb. 9; (1994); p. 887 897, View in Reaxys Mass Spectrometry (3) Description (Mass Comment (Mass Spectrometry) Spectrometry)

References

spectrum; electron impact (EI)

Fryatt, Tara; Botting, Nigel P.; Journal of Labelled Compounds and Radiopharmaceuticals; vol. 48; nb. 13; (2005); p. 951 - 969, View in Reaxys

EI (Electron impact)

Molecular peak

Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys

HRMS (High resolution mass spectrometry)

Molecular peak

Patent; THE UNIVERSITY COURT OF THE UNIVERSITY OF ST ANDREWS; WO2004/69774; (2004); (A2) English, View in Reaxys

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Reaxys ID 31006142 View in Reaxys

3/5 N

Linear Structure Formula: C8H6 (2)HNO Molecular Formula: C8H7NO Molecular Weight: 134.142 InChI Key: KLXSUMLEPNAZFK-QYKNYGDISA-N Note:

Substance Label (1) Label References 3g

Kuriyama, Masami; Kujirada, Shota; Tsukuda, Kotaro; Onomura, Osamu; Advanced Synthesis and Catalysis; vol. 359; nb. 6; (2017); p. 1043 - 1048, View in Reaxys

Druglikeness (1) 1 of 1

LogP

1.66

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

33.02

Lipinski Number

Veber Number

Reaxys ID 7869693 View in Reaxys

4/5 Chemical Name: 3-methoxybenzonitrile-cyano-14C Linear Structure Formula: C7 (14)CH7NO Molecular Formula: C8H7NO Molecular Weight: 135.139 Type of Substance: isocyclic InChI Key: KLXSUMLEPNAZFK-ZQBYOMGUSA-N Note:

N 14C

Druglikeness (1) 1 of 1

LogP

1.66

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

33.02

Lipinski Number

Veber Number

Reaxys ID 23018215 View in Reaxys

5/5 CAS Registry Number: 1404321-25-0 Chemical Name: 3-d3-methoxy-benzonitrile Linear Structure Formula: C8H4 (2)H3NO Molecular Formula: C8H7NO Molecular Weight: 136.126 InChI Key: KLXSUMLEPNAZFK-FIBGUPNXSA-N Note:

N 2

H 2

Substance Label (1) Label References

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Druglikeness (1) 1 of 1

LogP

1.66

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

33.02

Lipinski Number

Veber Number

Chromatographic Data (1) Chromatographic Location data TLC (Thin layer chromatography)

supporting informa- Dash, Pragyanditi; Janni, Manojkumar; Peruncheralathan; European Journal of Organic tion Chemistry; nb. 26; (2012); p. 4914 - 4917, View in Reaxys

Crystal Property Description (1) Colour & Other Location Properties yellow

References

supporting informa- Dash, Pragyanditi; Janni, Manojkumar; Peruncheralathan, S.; European Journal of Organic tion Chemistry; nb. 26; (2012); p. 4914 - 4917,4, View in Reaxys; Dash, Pragyanditi; Janni, Manojkumar; Peruncheralathan; European Journal of Organic Chemistry; nb. 26; (2012); p. 4914 4917, View in Reaxys

NMR Spectroscopy (2) 1 of 2

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 400 scopy) [MHz] Location

supporting information

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 100 scopy) [MHz] Location

supporting information

Dash, Pragyanditi; Janni, Manojkumar; Peruncheralathan, S.; European Journal of Organic Chemistry; nb. 26; (2012); p. 4914 - 4917,4, View in Reaxys; Dash, Pragyanditi; Janni, Manojkumar; Peruncheralathan; European Journal of Organic Chemistry; nb. 26; (2012); p. 4914 - 4917, View in Reaxys IR Spectroscopy (1) 1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

tetrachloromethane

Location

supporting information

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Comment (IR Spectroscopy)

film

References

31/31

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