9H-Fluoren-9-ol (9-Fluorenol; 9-Hydroxyfluorene) [C13H10O] by Asch

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2018-06-21 20h:58m:44s (UTC)

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Search as: As drawn ) AND (IDE.XRN=1869799)))

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2018-06-21 20:59:04

Reaxys ID 1869799 View in Reaxys

1/1 CAS Registry Number: 1689-64-1 Chemical Name: 9-Fluorenol; Fluoren-9-ol; 9-fluorenol Linear Structure Formula: (C6H4)2CHOH Molecular Formula: C13H10O Molecular Weight: 182.222 Type of Substance: isocyclic InChI Key: AFMVESZOYKHDBJ-UHFFFAOYSA-N Note:

Substance Label (84) Label References 2

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25a

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13g

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14a

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I10-d

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Talapatra, Bani; Chakraborty, Syamal; Biswas, Kallolmay; Mondal, Sudipta; Talapatra, Sunil Kumar; Journal of the Indian Chemical Society; vol. 75; nb. 10-12; (1998); p. 788 - 794, View in Reaxys; Wei, Peng; Zhang, Datong; Gao, Zhigang; Cai, Wenqing; Xu, Weiren; Tang, Lida; Zhao, Guilong; Synthetic Communications; vol. 45; nb. 12; (2015); p. 1457 - 1470, View in Reaxys

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9-OH-fluo

Johnson-Restrepo, Boris; Olivero-Verbel, Jesus; Lu, Shijun; Guette-Fernandez, Jorge; Baldiris-Avila, Rosa; O'Byrne-Hoyos, Indira; Aldous, Kenneth M.; Addink, Rudolf; Kannan, Kurunthachalam; Environmental Pollution; vol. 151; nb. 3; (2008); p. 452 - 459, View in Reaxys

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table 2, entry 6

Lakouraj, Moslem M.; Tajbakhsh, Mahmood; Mahalli, Majid S.; Monatshefte fur Chemie; vol. 139; nb. 2; (2008); p. 117 - 123, View in Reaxys

Tab. 2, prod., entry 9

Li, Donghong; Zhang, Yongbin; Zhou, Guofu; Guo, Wei; Synlett; nb. 2; (2008); p. 225 - 228, View in Reaxys

Kommreddy, Amitha; Bowsher, Michael S.; Gunna, Meena R.; Botha, Kirankumar; Vinod, Thottumkara K.; Tetrahedron Letters; vol. 49; nb. 28; (2008); p. 4378 - 4382, View in Reaxys

product tab. 3, entr.18

Yu; Zeng; Sun; Deng; Dong; Chen; Wang; Pei; Journal of Organometallic Chemistry; vol. 692; nb. 11; (2007); p. 2306 - 2313, View in Reaxys

Eisch, John J.; Fregene, Paul O.; Gitua, John N.; Journal of Organometallic Chemistry; vol. 692; nb. 21; (2007); p. 4647 - 4653, View in Reaxys

Sanz, Roberto; Martinez, Alberto; Guilarte, Veronica; Alvarez-Gutierrez, Julia M.; Rodriguez, Felix; European Journal of Organic Chemistry; nb. 28; (2007); p. 4642 - 4645, View in Reaxys

Tab. 2, entry 19, subs.

An, Gwangil; Lim, Minkyung; Chun, Kwon-Soo; Rhee, Hakjune; Synlett; nb. 1; (2007); p. 95 - 98, View in Reaxys

T.I,Entry 11, Substrate

Badri, Rashid; Mostoufi, Azar; Phosphorus, Sulfur and Silicon and the Related Elements; vol. 181; nb. 7; (2006); p. 1513 - 1519, View in Reaxys

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substrate, tab 3/37

Farhadi, Saeid; Zabardasti, Abedien; Babazadeh, Zaynab; Tetrahedron Letters; vol. 47; nb. 50; (2006); p. 8953 8957, View in Reaxys

Table 1, row 2, cyclic

Brandi, Paolo; Galli, Carlo; Gentili, Patrizia; Journal of Physical Organic Chemistry; vol. 19; nb. 8-9; (2006); p. 552 554, View in Reaxys

Ed. to 3h

Bondarev, Oleg G.; Goddard, Richard; Tetrahedron Letters; vol. 47; nb. 51; (2006); p. 9013 - 9015, View in Reaxys

prod., Tab.3, entry 10

Setamdideh, Davood; Zeynizadeh, Behzad; Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences; vol. 61; nb. 10; (2006); p. 1275 - 1281, View in Reaxys

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tab1, col1, entry4

Hunsen, Mo; Tetrahedron Letters; vol. 46; nb. 10; (2005); p. 1651 - 1653, View in Reaxys

Banik, Bimal K.; Banik, Indrani; Samajdar, Susanta; Cuellar, Rogelio; Tetrahedron Letters; vol. 46; nb. 13; (2005); p. 2319 - 2322, View in Reaxys

9-OH-FL

Brandi, Paolo; Galli, Carlo; Gentili, Patrizia; Journal of Organic Chemistry; vol. 70; nb. 23; (2005); p. 9521 - 9528, View in Reaxys

Shibata, Norio; Matsunaga, Mitsuharu; Fukuzumi, Takeo; Nakamura, Shuichi; Toru, Takeshi; Synlett; nb. 11; (2005); p. 1699 - 1702; Art.No: U12505ST, View in Reaxys

9-HF

German, Natalija; Armalis, Saulius; Zima, Jiri; Barek, Jiri; Collection of Czechoslovak Chemical Communications; vol. 70; nb. 3; (2005); p. 292 - 304, View in Reaxys

Istrati, Daniela; Marton, George; Draghici, Constantin; Grigore, Adriana; Banciu, Mircea D.; Revue Roumaine de Chimie; vol. 50; nb. 7-8; (2005); p. 719 - 724, View in Reaxys

Tab. 1, entry 3, subst.

Hunsen, Mo; Journal of Fluorine Chemistry; vol. 126; nb. 9-10; (2005); p. 1356 - 1360, View in Reaxys

prod., Tab.2, entry 7

Zeynizadeh, Behzad; Behyar, Tarifen; Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences; vol. 60; nb. 4; (2005); p. 453 - 457, View in Reaxys

11a

Bei, Xiaohong; Hagemeyer, Alfred; Volpe, Anthony; Saxton, Robert; Turner, Howard; Guram, Anil S.; Journal of Organic Chemistry; vol. 69; nb. 25; (2004); p. 8626 - 8633, View in Reaxys

Tanaka, Hirotaka; Hashimoto, Kentaro; Suzuki, Kyosuke; Kitaichi, Yasunori; Sato, Mitsuo; Ikeno, Taketo; Yamada, Tohru; Bulletin of the Chemical Society of Japan; vol. 77; nb. 10; (2004); p. 1905 - 1914, View in Reaxys

prod., Tab. 2, entry 4

Zeynizadeh, Behzad; Yahyaei, Saiedeh; Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences; vol. 59; nb. 6; (2004); p. 704 - 710, View in Reaxys

Substrate, Tab.2, run 5

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Tab. 1, entry 1

Guram, Anil; Hagemeyer, Alfred; Lugmair, Claus G.; Turner, Howard W.; Volpe Jr., Anthony F.; Weinberg, W. Henry; Yaccato, Karin; Advanced Synthesis and Catalysis; vol. 346; nb. 2-3; (2004); p. 215 - 230, View in Reaxys

Hou; Koizumi; Fujita; Yamazaki; Wakatsuki; Journal of the American Chemical Society; vol. 123; nb. 24; (2001); p. 5812 - 5813, View in Reaxys; Lykakis, Ioannis N.; Orfanopoulos, Michael; Tetrahedron Letters; vol. 45; nb. 41; (2004); p. 7645 - 7649, View in Reaxys

Tab.2, subst., entry 7

Kim, Sung Soo; Kim, Dong Won; Synlett; nb. 10; (2003); p. 1391 - 1394, View in Reaxys

Zeynizadeh, Behzad; Shirini, Farhad; Journal of Chemical Research - Part S; nb. 6; (2003); p. 335 - 339, View in Reaxys

tab. 2, entry 9, subst.

Kim, Sung Soo; Jung, Hyun Chul; Synthesis; nb. 14; (2003); p. 2135 - 2137, View in Reaxys

T. 2-10, substrate

Kim, Sung Soo; Borisova, Galina; Synthetic Communications; vol. 33; nb. 22; (2003); p. 3961 - 3967, View in Reaxys

Korotchenko; Shastin; Nenaidenko; Balenkova; Russian Chemical Bulletin; vol. 52; nb. 2; (2003); p. 492 - 497, View in Reaxys

table 1, entry 21

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prod., Tab.2, entry 4

Zeynizadeh, Behzad; Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences; vol. 58; nb. 12; (2003); p. 1220 - 1226, View in Reaxys

FlH-OH

McDowell, Linda J.; Khodaei, M. Mehdi; Bethell, Donald; Organic and Biomolecular Chemistry; vol. 1; nb. 6; (2003); p. 995 - 1003, View in Reaxys

Patent; Cephalon, Inc.; US6670358; (2003); (B2) English, View in Reaxys

alcohol, Table 1./2

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educt of 13

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tab. 1, entry 18, alc. Bisai, Alakesh; Chandrasekhar; Singh, Vinod K.; Tetrahedron Letters; vol. 43; nb. 46; (2002); p. 8355 - 8357, View in Reaxys Substrate, Tab.2,run Ganchegui, Benjamin; Bouquillon, Sandrine; Henin, Francoise; Muzart, Jacques; Tetrahedron Letters; vol. 43; nb. 20 37; (2002); p. 6641 - 6644, View in Reaxys 2w

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starting, Tab 2, entry7

Hashimoto, Kentaro; Kitaichi, Yasunori; Tanaka, Hirotaka; Ikeno, Taketo; Yamada, Tohru; Chemistry Letters; nb. 9; (2001); p. 922 - 923, View in Reaxys

FOH

Gurzadyan, Gagik G.; Chemistry - A European Journal; vol. 7; nb. 8; (2001); p. 1808 - 1815, View in Reaxys

9-Fl-ol

Garon; Krivobok; Seigle-Murandi; Chemosphere; vol. 40; nb. 1; (2000); p. 91 - 97, View in Reaxys

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Patent-Specific Data (5) Location in Patent References Patent; Hunan Institute of Science and Technology; Xiong Biquan; Tang Kewen; Zhang Panliang; Liu Yu; Xu Weifeng; (10 pag.); CN106749396; (2017); (A) Chinese, View in Reaxys Patent; Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences; Chen, Qilong; Xu, Chunfa; (25 pag.); CN104945298; (2016); (B) Chinese, View in Reaxys Patent; Chiesi Farmaceutici S.p.A.; US2012/276018; (2012); (A1) English, View in Reaxys Patent; Symyx Technologies, Inc.; US6350916; (2002); (B1) English, View in Reaxys Claim

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Druglikeness (1) 1 of 1

LogP

2.704

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

20.23

Lipinski Number

Veber Number

Derivative (3) Comment (Derivative)

References

3,5-Dinitrobenzoat Friedrich,E.C.; Taggart,D.B.; Journal of Organic Chemistry; vol. 43; nb. 5; (1978); p. 805 - 808, View in Reaxys (4): aus Fluoren-9ol, 3,5-Dinitrobenzoylchlorid; Hydrolyse: Geschwindigkeitskonst.; Solvolyse: Geschwindigkeitskonst.; F: 215.5-217.5grad; 1H-NMR Li-Salz: Aus Fluorenol, Li

Scretlas; Cazianis; Tetrahedron; vol. 34; (1978); p. 933,935,939, View in Reaxys

Zur Autoxydation der Alkalisalze

Le Berre; Bulletin de la Societe Chimique de France; (1961); p. 1198, View in Reaxys

Melting Point (35) 1 of 35

Melting Point [°C]

158

Song, Hai-Tao; Ding, Wei; Zhou, Quan-Quan; Liu, Jing; Lu, Liang-Qiu; Xiao, Wen-Jing; Journal of Organic Chemistry; vol. 81; nb. 16; (2016); p. 7250 - 7255, View in Reaxys 2 of 35

Melting Point [°C]

149 - 151

Location

supporting information

George, Stephen R. D.; Elton, Timothy E.; Harper, Jason B.; Organic and Biomolecular Chemistry; vol. 13; nb. 43; (2015); p. 10745 - 10750, View in Reaxys 3 of 35

Melting Point [°C]

156 - 157

Location

supporting information

Zhang, Bo; Zhu, Shou-Fei; Zhou, Qi-Lin; Tetrahedron; vol. 69; nb. 8; (2013); p. 2033 - 2037, View in Reaxys 4 of 35

Melting Point [°C]

153 - 154

Setamdideh, Davood; Khaledi, Leila; South African Journal of Chemistry; vol. 66; (2013); p. 150 - 157, View in Reaxys 5 of 35

Melting Point [°C]

153 - 154

Setamdideh, Davood; Khezri, Behrooz; Rahmatollahzadeh, Mehdi; Poramjad, Avat Ali; Asian Journal of Chemistry; vol. 24; nb. 8; (2012); p. 3591 - 3596, View in Reaxys 6 of 35

Melting Point [°C]

153.8

Solvent (Melting Point)

Petroleum ether

Location

supporting information

Wang, Jing; Wan, Wen; Jiang, Haizhen; Gao, Yan; Jiang, Xueyin; Lin, Huaping; Zhao, Weiming; Hao, Jian; Organic Letters; vol. 12; nb. 17; (2010); p. 3874 - 3877, View in Reaxys 7 of 35

Melting Point [°C]

153 - 154

Parsons; Cohen; Journal of the American Chemical Society; vol. 96; (1974); p. 2948,2950,2951, View in Reaxys; Firouzabadi, Habib; Adibi, Mina; Phosphorus, Sulfur and Silicon and Related Elements; vol. 142; (1998); p. 125 - 147, View in Reaxys; Firouzabadi, Habib; Adibi, Mina; Ghadami, Mahboobeh; Phosphorus, Sulfur and Silicon and Related Elements; vol. 142; (1998); p. 191 - 220, View in Reaxys

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8 of 35

Melting Point [°C]

153

Schlenk; Bergmann; Justus Liebigs Annalen der Chemie; vol. 463; (1928); p. 208, View in Reaxys; Barbier; Chemische Berichte; vol. 7; (1874); p. 1649; Chemische Berichte; vol. 8; (1875); p. 829, View in Reaxys; Barbier; Annales de Chimie (Cachan, France); vol. <5> 7; (1876); p. 510; Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften; (1876); p. 418, View in Reaxys; Thakar; Rao; Journal of Scientific and Industrial Research, Section B: Physical Sciences; vol. 21; (1962); p. 583,586, View in Reaxys; Davidenko, T. I.; Sevast'yanova, E. V.; Pharmaceutical Chemistry Journal; vol. 14; nb. 7; (1980); p. 463 - 465; Khimiko-Farmatsevticheskii Zhurnal; vol. 14; nb. 7; (1980); p. 66 - 68, View in Reaxys; Fuzhenkova, A. V.; Tyryshkin, N. I.; Russian Journal of General Chemistry; vol. 63; nb. 1.1; (1993); p. 76 - 80; Zhurnal Obshchei Khimii; vol. 63; nb. 1; (1993); p. 106 - 110, View in Reaxys 9 of 35

Melting Point [°C]

156

Solvent (Melting Point)

petroleum ether

Brown, Eric; Leze, Antoine; Touet, Joel; Tetrahedron Letters; vol. 32; nb. 34; (1991); p. 4309 - 4310, View in Reaxys 10 of 35

Melting Point [°C]

156

Solvent (Melting Point)

diethyl ether; hexane

Kuselan, P.; Venkatasubramanian, N.; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 21; nb. 12; (1982); p. 1095 - 1097, View in Reaxys 11 of 35

Melting Point [°C]

156 - 157

Lombardo,L. et al.; Australian Journal of Chemistry; vol. 31; (1978); p. 1585 - 1605, View in Reaxys 12 of 35

Melting Point [°C]

152 - 154

Eisch,J.J. et al.; Journal of Organometallic Chemistry; vol. 65; (1974); p. 289 - 301, View in Reaxys; Scretlas; Cazianis; Tetrahedron; vol. 34; (1978); p. 933,935,939, View in Reaxys 13 of 35

Melting Point [°C]

157.5 - 158

Cerny; Malek; Collection of Czechoslovak Chemical Communications; vol. 39; (1974); p. 842,844,845,850,851, View in Reaxys 14 of 35

Melting Point [°C]

152

Mathieu,A.; Bulletin de la Societe Chimique de France; (1971); p. 1526 - 1533, View in Reaxys; Brown; Kharasch; Sprowls; Journal of Organic Chemistry; vol. 4; (1939); p. 442,449, View in Reaxys 15 of 35

Melting Point [°C]

151

Caubere; Moreau; Bulletin de la Societe Chimique de France; (1971); p. 3276,3278, 3281, View in Reaxys 16 of 35

Melting Point [°C]

190 - 191

Davidson et al.; Journal of the Chemical Society [Section] C: Organic; (1971); p. 3480, View in Reaxys 17 of 35

Melting Point [°C]

155 - 157

Campbell; Wolfe; Organic Preparations and Procedures International; vol. 3; (1971); p. 303, View in Reaxys 18 of 35

Melting Point [°C]

182 - 185

Cohen; Parsons; Journal of the American Chemical Society; vol. 92; (1970); p. 7603, View in Reaxys 19 of 35

Melting Point [°C]

151.5 - 154

Thompson; Chemistry and Industry (London, United Kingdom); (1968); p. 184, View in Reaxys 20 of 35

Melting Point [°C]

154.8 - 155.1

Ellis; Solomon; Journal of Chemical Physics; vol. 46; (1967); p. 3497,3499, View in Reaxys 21 of 35

Melting Point [°C]

155 - 156

Baker; Adkins; Journal of the American Chemical Society; vol. 62; (1940); p. 3305,3306, View in Reaxys; Russel et al.; Journal of the American Chemical Society; vol. 86; (1964); p. 1807,1812, View in Reaxys 22 of 35

Melting Point [°C]

150 - 151

Adamski; Cannon; Journal of Organic Chemistry; vol. 29; (1964); p. 3693,3694, View in Reaxys 23 of 35

Melting Point [°C]

157

Kajigaeshi; Nippon Kagaku Zasshi; vol. 83; (1962); p. 191,193; Chem.Abstr.; vol. 59; nb. 523d, View in Reaxys 24 of 35

Melting Point [°C]

157 - 158

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Solvent (Melting Point)

benzene; petroleum ether

Bunyan et al.; Journal of the Chemical Society; (1962); p. 324,330, View in Reaxys 25 of 35

Melting Point [°C]

155 - 157

Solvent (Melting Point)

benzene

Kajigaeshi; Nippon Kagaku Zasshi; vol. 82; (1961); p. 1397,1399; Chem.Abstr.; vol. 59; nb. 2736; (1963), View in Reaxys 26 of 35

Melting Point [°C]

156 - 157

Solvent (Melting Point)

petroleum ether

Warren; Journal of the Chemical Society; (1961); p. 2561,2563, View in Reaxys 27 of 35

Melting Point [°C]

148 - 150

Sayigh; Journal of Organic Chemistry; vol. 25; (1960); p. 1707, View in Reaxys 28 of 35

Melting Point [°C]

156 - 156.5

Pan; Fletcher; Journal of Organic Chemistry; vol. 23; (1958); p. 799,800; Journal of Organic Chemistry; vol. 27; (1962); p. 3639,3640, View in Reaxys 29 of 35

Melting Point [°C]

158

Loevenich; Becker; Schroeder; Journal fuer Praktische Chemie (Leipzig); vol. <2> 127; (1930); p. 248,257, View in Reaxys 30 of 35

Melting Point [°C]

158 - 159

Cohen; Recueil des Travaux Chimiques des Pays-Bas; vol. 38; (1919); p. 121, View in Reaxys 31 of 35

Melting Point [°C]

153

Solvent (Melting Point)

light petroleum

Staudinger; Gaule; Chemische Berichte; vol. 49; (1916); p. 1959, View in Reaxys 32 of 35

Solvent (Melting Point)

benzene

P.Groth, Chemische Krystallographie 5.Teil <Leipzig 1919> S. 429, View in Reaxys; Friedlaender; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie; vol. 3; (1879); p. 178, View in Reaxys; Bamberger; Privmitt., View in Reaxys; Werner; Grob; Chemische Berichte; vol. 37; (1904); p. 2895, View in Reaxys 33 of 35

Melting Point [°C]

156

Kerp; Chemische Berichte; vol. 29; (1896); p. 230, View in Reaxys 34 of 35

Melting Point [°C]

151.5 - 152

Bamberger; Hooker; Justus Liebigs Annalen der Chemie; vol. 229; (1885); p. 142, View in Reaxys 35 of 35

Solvent (Melting Point)

H2O

Bamberger; Hooker; Justus Liebigs Annalen der Chemie; vol. 229; (1885); p. 142, View in Reaxys Sublimation (1) References Ellis; Solomon; Journal of Chemical Physics; vol. 46; (1967); p. 3497,3499, View in Reaxys Density (1) 1 of 1

Density [g·cm-3]

1.151

Type (Density)

crystallographic

Banerjee; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie; vol. 100; (1939); p. 316,330, View in Reaxys Chromatographic Data (3) Chromatographic Location data

References

GC (Gas chromatography)

supporting informa- Bowen, Alice M.; Johnson, Eachan O. D.; Mercuri, Francesco; Hoskins, Nicola J.; Qiao, Ruition hong; McCullagh, James S. O.; Lovett, Janet E.; Bell, Stephen G.; Zhou, Weihong; Timmel, Christiane R.; Wong, Luet Lok; Harmer, Jeffrey R.; Journal of the American Chemical Society; vol. 140; nb. 7; (2018); p. 2514 - 2527, View in Reaxys

TLC (Thin layer chromatography)

Mendkovich, Andrey S.; Syroeshkin, Mikhail A.; Nasybullina, Darya V.; Mikhailov, Mikhail N.; Gultyai, Vadim P.; Elinson, Mikhail N.; Rusakov, Alexander I.; Electrochimica Acta; vol. 191; (2016); p. 962 - 973, View in Reaxys

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GC (Gas chromatography)

Liu, Libin; Luo, Yueping; Bi, Junping; Li, Haifang; Lin, Jin-Ming; Science China Chemistry; vol. 58; nb. 10; (2015); p. 1579 - 1584, View in Reaxys

Conformation (1) Object of Investiga- References tion Conformer equilibrium

Abraham, Raymond J.; Bakke, Jan M.; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 37; nb. 10; (1983); p. 865 - 870, View in Reaxys

Crystal Property Description (9) Colour & Other Location Properties

References

white

supporting informa- Zhang, Bo; Zhu, Shou-Fei; Zhou, Qi-Lin; Tetrahedron; vol. 69; nb. 8; (2013); p. 2033 - 2037, tion View in Reaxys; Paul, Bhaskar; Chakrabarti, Kaushik; Kundu, Sabuj; Dalton Transactions; vol. 45; nb. 27; (2016); p. 11162 - 11171, View in Reaxys; Xuan, Qingqing; Zhao, Cong; Song, Qiuling; Organic and Biomolecular Chemistry; vol. 15; nb. 24; (2017); p. 5140 - 5144, View in Reaxys

white

Paragraph 0144

white

Patent; The Chinese People's Liberation Army Military Academy Of Medical Sciences Poison Pharmaceutical Institute; Yun Liuhong; Dong Guoxing; Zhang Shuzhuo; Zhang Cheng; Wu Ning; Wang Haoshan; Pang Chong; Chen Ying; Wang Bo; Liu Ying; Liu Xiaoyan; Su Ruibin; Yang Rifang; Zheng Jianquan; Li Jin; (50 pag.); CN103130745; (2017); (B) Chinese, View in Reaxys Song, Hai-Tao; Ding, Wei; Zhou, Quan-Quan; Liu, Jing; Lu, Liang-Qiu; Xiao, Wen-Jing; Journal of Organic Chemistry; vol. 81; nb. 16; (2016); p. 7250 - 7255, View in Reaxys

colourless

supporting informa- Arrowsmith, Merle; Hadlington, Terrance J.; Hill, Michael S.; Kociok-Koehn, Gabriele; tion Chemical Communications; vol. 48; nb. 38; (2012); p. 4567 - 4569, View in Reaxys

white

Yang, Xianghua; Fox, Thomas; Berke, Heinz; Tetrahedron; vol. 67; nb. 37; (2011); p. 7121 7127, View in Reaxys

white

supporting informa- Wang, Jing; Wan, Wen; Jiang, Haizhen; Gao, Yan; Jiang, Xueyin; Lin, Huaping; Zhao, tion Weiming; Hao, Jian; Organic Letters; vol. 12; nb. 17; (2010); p. 3874 - 3877, View in Reaxys

light-brown

Chan, Audrey; Scheidt, Karl A.; Journal of the American Chemical Society; vol. 128; nb. 14; (2006); p. 4558 - 4559, View in Reaxys

Nadeln

Staudinger; Gaule; Chemische Berichte; vol. 49; (1916); p. 1959, View in Reaxys; Bamberger; Hooker; Justus Liebigs Annalen der Chemie; vol. 229; (1885); p. 142, View in Reaxys

benzolhaltige Tafeln

Dissociation Exponent (3) 1 of 3

Comment (Dissociation Exponent)

(pk')pK-Wert (Grundzustand, angeregter Singlet-Zustand)

Richtol; Fitch; Analytical Chemistry; vol. 46; (1974); p. 1749, View in Reaxys 2 of 3

Comment (Dissociation Exponent)

(pk')pK (Grund-Zustand)

Richtol; Fitch; Analytical Chemistry; vol. 46; (1974); p. 1860, View in Reaxys 3 of 3

Comment (Dissociation Exponent)

(pk')pK(a)

Marziano et al.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1973); p. 1915,1917, View in Reaxys Electrical Moment (1) 1 of 1

Description (Electrical Moment)

Dipole moment

Venkatasubramanian; Journal of Scientific and Industrial Research, Section B: Physical Sciences; vol. 20; (1961); p. 541, View in Reaxys Electrochemical Behaviour (1) Description (Elec- Comment (Electrotrochemical Behav- chemical Behaviour) iour)

References

9/39

2018-06-21 20:59:04

Electrolytic dissoci- in wss. H2SO4. ation / protonation equilibrium

Deno et al.; Journal of Organic Chemistry; vol. 19; (1954); p. 155,160; Journal of the American Chemical Society; vol. 77; (1955); p. 3044,3049, View in Reaxys; Deno et al.; Journal of the American Chemical Society; vol. 77; (1955); p. 3044,3049; Journal of Organic Chemistry; vol. 19; (1954); p. 155,160, View in Reaxys

Electrochemical Characteristics (5) 1 of 5

Description (Electrochemical Characteristics)

cyclovoltammetry

Solvent (Electrochemical Characteristics)

N,N-dimethyl-formamide

Comment (Electrochemical Characteristics)

Saturated calomel electrode (SCE); potential diagram; 0.1 M tetrabutylammonium perchlorate

Solvent (Electrochemical Characteristics)

N,N-dimethyl-formamide; water

Temperature (Electrochemical Characteristics) [°C]

Comment (Electrochemical Characteristics)

potential diagram; 0.1 M Bu4NClO4

Mendkovich; Syroeshkin; Mikhailov; Ranchina; Rusakov; Russian Chemical Bulletin; vol. 62; nb. 7; (2013); p. 1668 - 1670; Izv. Akad. Nauk, Ser. Khim.; nb. 7; (2013); p. 1668 - 1670,3, View in Reaxys 3 of 5

Description (Electrochemical Characteristics)

voltammetry

Solvent (Electrochemical Characteristics)

aq. H2SO4

pH-Value (Electrochemical Characteristics)

German, Natalija; Armalis, Saulius; Zima, Jiri; Barek, Jiri; Collection of Czechoslovak Chemical Communications; vol. 70; nb. 3; (2005); p. 292 - 304, View in Reaxys 4 of 5

Description (Electrochemical Characteristics)

oxidation potential

German, Natalija; Armalis, Saulius; Zima, Jiri; Barek, Jiri; Collection of Czechoslovak Chemical Communications; vol. 70; nb. 3; (2005); p. 292 - 304, View in Reaxys 5 of 5

Description (Electrochemical Characteristics)

polarographic half-wave potential

Comment (Electrochemical Characteristics)

Acetonitril.

Lund; Acta Chemica Scandinavica (1947-1973); vol. 11; (1957); p. 491,493, View in Reaxys Enthalpy of Combustion (1) Comment (Enthal- References py of Combustion) Enthalpy of combustion given

Monte, Manuel J. S.; Calvinho, Maria M. G.; Almeida, Ana R. R. P.; Amaral, Luisa M. P. F.; Lobo Ferreira, Ana I. M. C.; Ribeiro Da Silva, Maria D. M. C.; Notario, Rafael; Journal of Chemical and Engineering Data; vol. 57; nb. 9; (2012); p. 2486 - 2496,11, View in Reaxys

Enthalpy of Formation (1) Comment (Enthal- References py of Formation) Enthalpy of formation given

Further Information (8) Description (FurReferences ther Information) Further information Ellis; Solomon; Journal of Chemical Physics; vol. 46; (1967); p. 3497,3499, View in Reaxys

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Further information Sokolow et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 37; (1967); p. 386,360, View in Reaxys Further information Kalinowski et al.; Transactions of the Faraday Society; vol. 62; (1966); p. 918, View in Reaxys Further information Kalinowski; Grabowski; Transactions of the Faraday Society; vol. 62; (1966); p. 926,931, View in Reaxys Further information Michl et al.; Journal of Physical Chemistry; vol. 70; (1966); p. 1732,1734,1735, View in Reaxys Further information Sato et al.; Bulletin of the Chemical Society of Japan; vol. 37; (1964); p. 902, View in Reaxys Further information Venkatasubramanian; Journal of Scientific and Industrial Research, Section B: Physical Sciences; vol. 20; (1961); p. 541, View in Reaxys Further information Le Berre; Bulletin de la Societe Chimique de France; (1961); p. 1198, View in Reaxys Vapour Pressure (71) Vapour Pressure Temperature (Va[Torr] pour Pressure) [°C]

Comment (Vapour Pressure)

References

0.00079508

Diagram; Solid

0.000990099

65.97

Diagram; Solid

0.00122262

67.94

Diagram; Solid

0.00147015

Diagram; Solid

0.00182268

71.93

Diagram; Solid

0.00230273

73.93

Diagram; Solid

0.00288779

75.99

Diagram; Solid

0.00352535

77.95

Diagram; Solid

0.00382538

77.6

Diagram; Solid

0.00434293

79.95

Diagram; Solid

0.00465047

79.59

Diagram; Solid

0.00562556

81.55

Diagram; Solid

Monte, Manuel J. S.; Calvinho, Maria M. G.; Almeida, Ana R. R. P.; Amaral, Luisa M. P. F.; Lobo Ferreira, Ana I. M. C.; Ribeiro Da Silva,

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Maria D. M. C.; Notario, Rafael; Journal of Chemical and Engineering Data; vol. 57; nb. 9; (2012); p. 2486 - 2496,11, View in Reaxys 0.00663066

83.93

Diagram; Solid

0.00690069

83.43

Diagram; Solid

0.00808581

85.93

Diagram; Solid

0.00847585

85.51

Diagram; Solid

0.010426

87.82

Diagram; Solid

0.0123762

89.47

Diagram; Solid

0.0148515

91.42

Diagram; Solid

0.0178518

93.39

Diagram; Solid

0.0217522

95.37

Diagram; Solid

0.0257276

97.35

Diagram; Solid

0.0313531

99.32

Diagram; Solid

0.0314281

99.35

Diagram; Solid

0.0378038

101.37

Diagram; Solid

0.0449295

103.33

Diagram; Solid

0.0533303

105.32

Diagram; Solid

Monte, Manuel J. S.; Calvinho, Maria M. G.; Almeida, Ana R. R. P.; Amaral, Luisa M. P. F.; Lobo Ferreira, Ana I. M. C.; Ribeiro Da Silva,

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Maria D. M. C.; Notario, Rafael; Journal of Chemical and Engineering Data; vol. 57; nb. 9; (2012); p. 2486 - 2496,11, View in Reaxys 0.0641314

107.28

Diagram; Solid

0.0750825

109.23

Diagram; Solid

0.0887339

111.22

Diagram; Solid

0.104485

113.19

Diagram; Solid

0.124662

115.16

Diagram; Solid

0.146265

117.12

Diagram; Solid

0.169742

392.27

Diagram; Solid

0.20132

121.06

Diagram; Solid

0.236649

123.06

Diagram; Solid

0.275878

125

Diagram; Solid

0.320807

126.94

Diagram; Solid

0.375563

128.95

Diagram; Solid

0.433693

128.95

Diagram; Solid

0.505401

132.9

Diagram; Solid

0.583858

134.8

Diagram; Solid

Monte, Manuel J. S.; Calvinho, Maria M. G.; Almeida, Ana R. R. P.; Amaral, Luisa M. P. F.; Lobo Ferreira, Ana I. M. C.; Ribeiro Da Silva,

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Maria D. M. C.; Notario, Rafael; Journal of Chemical and Engineering Data; vol. 57; nb. 9; (2012); p. 2486 - 2496,11, View in Reaxys 0.677918

136.84

Diagram; Solid

0.780078

138.73

Diagram; Solid

0.889589

136.82

Diagram; Liquid

0.908341

140.7

Diagram; Solid

0.99835

138.77

Diagram; Liquid

1.03285

142.69

Diagram; Solid

1.12511

138.77

Diagram; Liquid

1.19412

144.66

Diagram; Solid

1.23912

142.72

Diagram; Liquid

1.36664

144.7

Diagram; Liquid

1.38614

146.62

Diagram; Solid

1.5354

146.65

Diagram; Liquid

1.56316

148.57

Diagram; Solid

1.69967

148.63

Diagram; Liquid

1.80843

150.55

Diagram; Solid

Monte, Manuel J. S.; Calvinho, Maria M. G.; Almeida, Ana R. R. P.; Amaral, Luisa M. P. F.; Lobo Ferreira, Ana I. M. C.; Ribeiro Da Silva,

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Maria D. M. C.; Notario, Rafael; Journal of Chemical and Engineering Data; vol. 57; nb. 9; (2012); p. 2486 - 2496,11, View in Reaxys 1.90369

150.59

Diagram; Liquid

2.12121

152.58

Diagram; Liquid

2.32223

154.54

Diagram; Liquid

2.34848

154.54

Diagram; Liquid

2.59301

156.51

Diagram; Liquid

2.66352

-272.45

Diagram; Solid

2.86154

158.42

Diagram; Liquid

2.88254

158.44

Diagram; Liquid

3.17957

433.57

Diagram; Liquid

3.4541

162.35

Diagram; Liquid

3.48185

162.36

Diagram; Liquid

3.82463

164.35

Diagram; Liquid

4.21917

166.31

Diagram; Liquid

4.61296

168.26

Diagram; Liquid

NMR Spectroscopy (34)

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1 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide-d6

Temperature (NMR Spectroscopy) [°C]

23.34

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

supporting information

Landaeta, Vanessa R.; Rosa, Abel D. Salazar-La; Rodríguez-Lugo, Rafael E.; Inorganica Chimica Acta; vol. 470; (2018); p. 303 - 311, View in Reaxys 2 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Komagawa, Hiromi; Maejima, Yukako; Nagano, Takashi; Synlett; vol. 27; nb. 5; (2016); p. 789 - 793, View in Reaxys; Xuan, Qingqing; Zhao, Cong; Song, Qiuling; Organic and Biomolecular Chemistry; vol. 15; nb. 24; (2017); p. 5140 - 5144, View in Reaxys 3 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 126 scopy) [MHz] Location

supporting information

Xuan, Qingqing; Zhao, Cong; Song, Qiuling; Organic and Biomolecular Chemistry; vol. 15; nb. 24; (2017); p. 5140 - 5144, View in Reaxys 4 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Komagawa, Hiromi; Maejima, Yukako; Nagano, Takashi; Synlett; vol. 27; nb. 5; (2016); p. 789 - 793, View in Reaxys; Paul, Bhaskar; Chakrabarti, Kaushik; Kundu, Sabuj; Dalton Transactions; vol. 45; nb. 27; (2016); p. 11162 - 11171, View in Reaxys 5 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

16/39

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Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Song, Hai-Tao; Ding, Wei; Zhou, Quan-Quan; Liu, Jing; Lu, Liang-Qiu; Xiao, Wen-Jing; Journal of Organic Chemistry; vol. 81; nb. 16; (2016); p. 7250 - 7255, View in Reaxys 6 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Song, Hai-Tao; Ding, Wei; Zhou, Quan-Quan; Liu, Jing; Lu, Liang-Qiu; Xiao, Wen-Jing; Journal of Organic Chemistry; vol. 81; nb. 16; (2016); p. 7250 - 7255, View in Reaxys 7 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Paul, Bhaskar; Chakrabarti, Kaushik; Kundu, Sabuj; Dalton Transactions; vol. 45; nb. 27; (2016); p. 11162 - 11171, View in Reaxys 8 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Frequency (NMR Spectro- 300.1 scopy) [MHz] Location

supporting information

George, Stephen R. D.; Elton, Timothy E.; Harper, Jason B.; Organic and Biomolecular Chemistry; vol. 13; nb. 43; (2015); p. 10745 - 10750, View in Reaxys 9 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

d(4)-methanol

Frequency (NMR Spectro- 300.1 scopy) [MHz] Location

supporting information

17/39

2018-06-21 20:59:04

George, Stephen R. D.; Elton, Timothy E.; Harper, Jason B.; Organic and Biomolecular Chemistry; vol. 13; nb. 43; (2015); p. 10745 - 10750, View in Reaxys 10 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Zhang, Bo; Zhu, Shou-Fei; Zhou, Qi-Lin; Tetrahedron; vol. 69; nb. 8; (2013); p. 2033 - 2037, View in Reaxys 11 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Setamdideh, Davood; Khaledi, Leila; South African Journal of Chemistry; vol. 66; (2013); p. 150 - 157, View in Reaxys 12 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Arrowsmith, Merle; Hadlington, Terrance J.; Hill, Michael S.; Kociok-Koehn, Gabriele; Chemical Communications; vol. 48; nb. 38; (2012); p. 4567 - 4569, View in Reaxys 13 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Arrowsmith, Merle; Hadlington, Terrance J.; Hill, Michael S.; Kociok-Koehn, Gabriele; Chemical Communications; vol. 48; nb. 38; (2012); p. 4567 - 4569, View in Reaxys 14 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

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Zhang, Guoqi; Scott, Brian L.; Hanson, Susan K.; Angewandte Chemie - International Edition; vol. 51; nb. 48; (2012); p. 12102 - 12106; Angew. Chem.; (2012); p. 12077, View in Reaxys 15 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

d(4)-methanol

Frequency (NMR Spectro- 300 scopy) [MHz] Yang, Xianghua; Fox, Thomas; Berke, Heinz; Tetrahedron; vol. 67; nb. 37; (2011); p. 7121 - 7127, View in Reaxys 16 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

d(4)-methanol

Frequency (NMR Spectro- 75.5 scopy) [MHz] Yang, Xianghua; Fox, Thomas; Berke, Heinz; Tetrahedron; vol. 67; nb. 37; (2011); p. 7121 - 7127, View in Reaxys 17 of 34

Description (NMR Spectroscopy)

Chemical shifts; Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

chloroform-d1

Temperature (NMR Spectroscopy) [°C]

20.94

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

supporting information

Wang, Jing; Wan, Wen; Jiang, Haizhen; Gao, Yan; Jiang, Xueyin; Lin, Huaping; Zhao, Weiming; Hao, Jian; Organic Letters; vol. 12; nb. 17; (2010); p. 3874 - 3877, View in Reaxys 18 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

chloroform-d1

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

supporting information

Wang, Jing; Wan, Wen; Jiang, Haizhen; Gao, Yan; Jiang, Xueyin; Lin, Huaping; Zhao, Weiming; Hao, Jian; Organic Letters; vol. 12; nb. 17; (2010); p. 3874 - 3877, View in Reaxys 19 of 34

Description (NMR Spectroscopy)

Spectrum

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Chan, Audrey; Scheidt, Karl A.; Journal of the American Chemical Society; vol. 128; nb. 14; (2006); p. 4558 - 4559, View in Reaxys

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20 of 34

Description (NMR Spectroscopy)

Spectrum

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

Chan, Audrey; Scheidt, Karl A.; Journal of the American Chemical Society; vol. 128; nb. 14; (2006); p. 4558 - 4559, View in Reaxys 21 of 34

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 500 scopy) [MHz] Chan, Audrey; Scheidt, Karl A.; Journal of the American Chemical Society; vol. 128; nb. 14; (2006); p. 4558 - 4559, View in Reaxys 22 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 500 scopy) [MHz] Chan, Audrey; Scheidt, Karl A.; Journal of the American Chemical Society; vol. 128; nb. 14; (2006); p. 4558 - 4559, View in Reaxys 23 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Frequency (NMR Spectro- 125 scopy) [MHz] Chan, Audrey; Scheidt, Karl A.; Journal of the American Chemical Society; vol. 128; nb. 14; (2006); p. 4558 - 4559, View in Reaxys 24 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CDCl3

McClelland, Robert A.; Mathivanan; Steenken, Steen; Journal of the American Chemical Society; vol. 112; nb. 12; (1990); p. 4857 - 4861, View in Reaxys; Hou, Zhaomin; Takamine, Kan; Aoki, Osamu; Shiraishi, Hiroyuki; Fujiwara, Yuzo; Taniguchi, Hiroshi; Journal of Organic Chemistry; vol. 53; nb. 26; (1988); p. 6077 - 6084, View in Reaxys; Harvey, Ronald G.; Abushqara, Elias; Yang, ChengXi; Journal of Organic Chemistry; vol. 57; nb. 23; (1992); p. 6313 - 6317, View in Reaxys; Sommer, Andreas; Stamm, Helmut; Woderer, Anton; Chemische Berichte; vol. 121; (1988); p. 387 - 390, View in Reaxys; Fuzhenkova, A. V.; Tyryshkin, N. I.; Russian Journal of General Chemistry; vol. 63; nb. 1.1; (1993); p. 76 - 80; Zhurnal Obshchei Khimii; vol. 63; nb. 1; (1993); p. 106 - 110, View in Reaxys; Eisch, John J.; Qian, Yun; Singh, Mona; Journal of Organometallic Chemistry; vol. 512; nb. 1-2; (1996); p. 207 - 217, View in Reaxys; Inoue, Tomomi; Tasaka, Tetsuya; Maruyama,Reiji; Sumita, Yasuteru; Ono, Shin; Inoue, Masami; Bioscience, Biotechnology, and Biochemistry; vol. 62; nb. 4; (1998); p. 814 815, View in Reaxys 25 of 34

Description (NMR Spectroscopy)

Chemical shifts

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Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectroscopy)

CDCl3

Abou-Gharbia, Magid A.; Joullie, Madeleine M.; Journal fuer Praktische Chemie (Leipzig); vol. 326; nb. 6; (1984); p. 1008 1010, View in Reaxys; Eisch, John J.; Qian, Yun; Singh, Mona; Journal of Organometallic Chemistry; vol. 512; nb. 1-2; (1996); p. 207 - 217, View in Reaxys 26 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

dimethylsulfoxide

Abraham, Raymond J.; Bakke, Jan M.; Skjetne, Tore; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 38; nb. 7; (1984); p. 547 - 554, View in Reaxys 27 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CCl4

Abraham, Raymond J.; Bakke, Jan M.; Skjetne, Tore; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 38; nb. 7; (1984); p. 547 - 554, View in Reaxys 28 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CCl4; CCl3F

Abraham, Raymond J.; Bakke, Jan M.; Skjetne, Tore; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 38; nb. 7; (1984); p. 547 - 554, View in Reaxys 29 of 34

Description (NMR Spectroscopy)

Spin-spin coupling constants

Solvents (NMR Spectroscopy)

CCl4; CCl3F

Comment (NMR Spectroscopy)

1H-1H.

Abraham, Raymond J.; Bakke, Jan M.; Skjetne, Tore; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 38; nb. 7; (1984); p. 547 - 554, View in Reaxys 30 of 34

Description (NMR Spectroscopy)

Spin-spin coupling constants

Solvents (NMR Spectroscopy)

dimethylsulfoxide

Comment (NMR Spectroscopy)

1H-1H.

Abraham, Raymond J.; Bakke, Jan M.; Skjetne, Tore; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 38; nb. 7; (1984); p. 547 - 554, View in Reaxys 31 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectroscopy)

CCl4

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Temperature (NMR Spectroscopy) [°C]

-20.2 - 66.2

Abraham, Raymond J.; Bakke, Jan M.; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 37; nb. 10; (1983); p. 865 - 870, View in Reaxys 32 of 34

Description (NMR Spectroscopy)

Spin-spin coupling constants

Solvents (NMR Spectroscopy)

CCl4

Temperature (NMR Spectroscopy) [°C]

-20.2 - 66.2

Comment (NMR Spectroscopy)

1H-1H.

Abraham, Raymond J.; Bakke, Jan M.; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 37; nb. 10; (1983); p. 865 - 870, View in Reaxys 33 of 34

Description (NMR Spectroscopy)

Chemical shifts

Nucleus (NMR Spectroscopy)

Ohashi, Mamoru; Furukawa, Yuji; Tsujimoto, Kazuo; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1980); p. 2613 - 2616, View in Reaxys 34 of 34

Description (NMR Spectroscopy)

NMR

Mathieu,A.; Bulletin de la Societe Chimique de France; (1971); p. 1526 - 1533, View in Reaxys; Friedrich,E.C.; Taggart,D.B.; Journal of Organic Chemistry; vol. 43; nb. 5; (1978); p. 805 - 808, View in Reaxys; Eisch,J.J. et al.; Journal of Organometallic Chemistry; vol. 65; (1974); p. 289 - 301, View in Reaxys; Abou-Gharbia; Joullie; Journal of Organic Chemistry; vol. 44; (1979); p. 2961,2965, View in Reaxys; Caubere; Moreau; Bulletin de la Societe Chimique de France; (1971); p. 3276,3278, 3281, View in Reaxys; Parsons; Cohen; Journal of the American Chemical Society; vol. 96; (1974); p. 2948,2950,2951, View in Reaxys; Shapiro; Journal of Organic Chemistry; vol. 43; (1978); p. 3769,3770, View in Reaxys; Bartle et al.; Journal of the Chemical Society [Section] B: Physical Organic; (1971); p. 388, View in Reaxys; Mathieu; Bulletin de la Societe Chimique de France; (1971); p. 1540,1541, View in Reaxys; Dewhurst; Shah; Journal of the Chemical Society [Section] C: Organic; (1970); p. 1737, View in Reaxys IR Spectroscopy (12) 1 of 12

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Setamdideh, Davood; Khaledi, Leila; South African Journal of Chemistry; vol. 66; (2013); p. 150 - 157, View in Reaxys; Song, Hai-Tao; Ding, Wei; Zhou, Quan-Quan; Liu, Jing; Lu, Liang-Qiu; Xiao, Wen-Jing; Journal of Organic Chemistry; vol. 81; nb. 16; (2016); p. 7250 - 7255, View in Reaxys 2 of 12

Description (IR Spectroscopy)

Spectrum

Temperature (IR Spectroscopy) [°C]

-223.16

Location

supporting information

Description (IR Spectroscopy)

Spectrum

Temperature (IR Spectroscopy) [°C]

-270.16

Location

supporting information

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4 of 12

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Location

supporting information

Wang, Jing; Wan, Wen; Jiang, Haizhen; Gao, Yan; Jiang, Xueyin; Lin, Huaping; Zhao, Weiming; Hao, Jian; Organic Letters; vol. 12; nb. 17; (2010); p. 3874 - 3877, View in Reaxys 5 of 12

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

film

Chan, Audrey; Scheidt, Karl A.; Journal of the American Chemical Society; vol. 128; nb. 14; (2006); p. 4558 - 4559, View in Reaxys 6 of 12

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

3210 cm**(-1)

Fuzhenkova, A. V.; Tyryshkin, N. I.; Russian Journal of General Chemistry; vol. 63; nb. 1.1; (1993); p. 76 - 80; Zhurnal Obshchei Khimii; vol. 63; nb. 1; (1993); p. 106 - 110, View in Reaxys 7 of 12

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

3280 cm**(-1)

Hou, Zhaomin; Takamine, Kan; Aoki, Osamu; Shiraishi, Hiroyuki; Fujiwara, Yuzo; Taniguchi, Hiroshi; Journal of Organic Chemistry; vol. 53; nb. 26; (1988); p. 6077 - 6084, View in Reaxys 8 of 12

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

3480 - 1036 cm**(-1)

Sommer, Andreas; Stamm, Helmut; Woderer, Anton; Chemische Berichte; vol. 121; (1988); p. 387 - 390, View in Reaxys 9 of 12

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

CCl4

Comment (IR Spectroscopy)

3602 cm**(-1)

Abraham, Raymond J.; Bakke, Jan M.; Skjetne, Tore; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 38; nb. 7; (1984); p. 547 - 554, View in Reaxys; Abraham, Raymond J.; Bakke, Jan M.; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 37; nb. 10; (1983); p. 865 - 870, View in Reaxys 10 of 12

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

CCl4

Temperature (IR Spectroscopy) [°C]

Comment (IR Spectroscopy)

3602 cm**(-1)

Hanaya, Kaoru; Onodera, Shinji; Ikegami, Yusaku; Kudo, Hideaki; Shimaya, Keisuke; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1981); p. 944 - 947, View in Reaxys 11 of 12

Description (IR Spectroscopy)

Abou-Gharbia; Joullie; Journal of Organic Chemistry; vol. 44; (1979); p. 2961,2965, View in Reaxys; Caubere; Moreau; Bulletin de la Societe Chimique de France; (1971); p. 3276,3278, 3281, View in Reaxys; Parsons; Cohen; Journal of the American

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Chemical Society; vol. 96; (1974); p. 2948,2950,2951, View in Reaxys; Mori et al.; Bulletin of the Chemical Society of Japan; vol. 52; (1979); p. 1423, View in Reaxys 12 of 12

Description (IR Spectroscopy)

Spectrum

Yager; Hancock; Journal of Organic Chemistry; vol. 30; (1965); p. 1174,1175, View in Reaxys Mass Spectrometry (9) Description (Mass Location Spectrometry)

Comment (Mass Spectrometry)

References

electron impact (EI); spectrum

Song, Hai-Tao; Ding, Wei; Zhou, Quan-Quan; Liu, Jing; Lu, LiangQiu; Xiao, Wen-Jing; Journal of Organic Chemistry; vol. 81; nb. 16; (2016); p. 7250 - 7255, View in Reaxys

electron impact (EI); gas chromatography mass spectrometry (GCMS); spectrum

Liu, Libin; Luo, Yueping; Bi, Junping; Li, Haifang; Lin, Jin-Ming; Science China Chemistry; vol. 58; nb. 10; (2015); p. 1579 - 1584, View in Reaxys

ESI (Electrospray ionisation); Spectrum

supporting information

Arrowsmith, Merle; Hadlington, Terrance J.; Hill, Michael S.; KociokKoehn, Gabriele; Chemical Communications; vol. 48; nb. 38; (2012); p. 4567 - 4569, View in Reaxys

gas chromatograsupporting informaphy mass spectrom- tion etry (GCMS); spectrum

Zhang, Guoqi; Scott, Brian L.; Hanson, Susan K.; Angewandte Chemie International Edition; vol. 51; nb. 48; (2012); p. 12102 - 12106; Angew. Chem.; (2012); p. 12077, View in Reaxys

GCMS (Gas chromatography mass spectrometry); Spectrum

Matsumoto, Takahiro; Ohkubo, Kei; Honda, Kaoru; Yazawa, Akiko; Furutachi, Hideki; Fujinami, Shuhei; Fukuzumi, Shunichi; Suzuki, Masatatsu; Journal of the American Chemical Society; vol. 131; nb. 26; (2009); p. 9258 - 9267, View in Reaxys

spectrum

Inoue, Tomomi; Tasaka, Tetsuya; Maruyama,Reiji; Sumita, Yasuteru; Ono, Shin; Inoue, Masami; Bioscience, Biotechnology, and Biochemistry; vol. 62; nb. 4; (1998); p. 814 - 815, View in Reaxys; Istrati, Daniela; Marton, George; Draghici, Constantin; Grigore, Adriana; Banciu, Mircea D.; Revue Roumaine de Chimie; vol. 50; nb. 7-8; (2005); p. 719 - 724, View in Reaxys

fragmentation pattern; spectrum

metastable ions

Guidugli, F. H.; Ardanaz, C. E.; Kavka, J.; Garibay, M. E.; Joseph-Nathan, P.; Organic Mass Spectrometry; vol. 21; (1986); p. 117 - 124, View in Reaxys

positive secondary ions

Guidugli, F. H.; Ardanaz, C. E.; Kavka, J.; Garibay, M. E.; Joseph-Nathan, P.; Organic Mass Spectrometry; vol. 21; (1986); p. 117 - 124, View in Reaxys Gaines et al.; Analytical Chemistry; vol. 47; (1975); p. 1373, View in Reaxys

UV/VIS Spectroscopy (17) 1 of 17

Description (UV/VIS Spectroscopy)

Reflection spectrum; Spectrum

Location

supporting information

Masui, Yoichi; Hattori, Taiki; Onaka, Makoto; Journal of the American Chemical Society; vol. 139; nb. 25; (2017); p. 8612 8620, View in Reaxys 2 of 17

Description (UV/VIS Spectroscopy)

in the presence of additive(s)

Solvent (UV/VIS Spectroscopy)

acetonitrile

Absorption Maxima (UV/ VIS) [nm]

630

Description (UV/VIS Spectroscopy)

Spectrum

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Solvent (UV/VIS Spectroscopy)

acetonitrile

Gurzadyan, Gagik G.; Chemistry - A European Journal; vol. 7; nb. 8; (2001); p. 1808 - 1815, View in Reaxys 4 of 17

Solvent (UV/VIS Spectroscopy)

acetonitrile

Absorption Maxima (UV/ VIS) [nm]

270

Gurzadyan, Gagik G.; Chemistry - A European Journal; vol. 7; nb. 8; (2001); p. 1808 - 1815, View in Reaxys 5 of 17

Solvent (UV/VIS Spectroscopy)

acetonitrile; aq. methanol

Absorption Maxima (UV/ VIS) [nm]

228; 235; 272

Wischmann, Hartmut; Steinhart, Hans; Chemosphere; vol. 35; nb. 8; (1997); p. 1681 - 1698, View in Reaxys 6 of 17

Description (UV/VIS Spectroscopy)

Absorption maxima

Absorption Maxima (UV/ VIS) [nm]

270

Amyes, Tina L.; Richard, John P.; Novak, Michael; Journal of the American Chemical Society; vol. 114; nb. 21; (1992); p. 8032 - 8041, View in Reaxys 7 of 17

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

methanol

Comment (UV/VIS Spectroscopy)

310 - 780 nm

Gaillard, Elizabeth; Fox, Marye Anne; Wan, Peter; Journal of the American Chemical Society; vol. 111; nb. 6; (1989); p. 2180 - 2186, View in Reaxys 8 of 17

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

nitromethane

Comment (UV/VIS Spectroscopy)

310 - 610 nm

Gaillard, Elizabeth; Fox, Marye Anne; Wan, Peter; Journal of the American Chemical Society; vol. 111; nb. 6; (1989); p. 2180 - 2186, View in Reaxys 9 of 17

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

methanol; H2O

Comment (UV/VIS Spectroscopy)

320 - 770 nm; Ratio of solvents: 90:10

Gaillard, Elizabeth; Fox, Marye Anne; Wan, Peter; Journal of the American Chemical Society; vol. 111; nb. 6; (1989); p. 2180 - 2186, View in Reaxys 10 of 17

Description (UV/VIS Spectroscopy)

Triplet-triplet band

Gaillard, Elizabeth; Fox, Marye Anne; Wan, Peter; Journal of the American Chemical Society; vol. 111; nb. 6; (1989); p. 2180 - 2186, View in Reaxys 11 of 17

Description (UV/VIS Spectroscopy)

Absorption maxima

Absorption Maxima (UV/ VIS) [nm]

227; 235; 271; 305

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Davidenko, T. I.; Sevast'yanova, E. V.; Pharmaceutical Chemistry Journal; vol. 14; nb. 7; (1980); p. 463 - 465; Khimiko-Farmatsevticheskii Zhurnal; vol. 14; nb. 7; (1980); p. 66 - 68, View in Reaxys 12 of 17

Description (UV/VIS Spectroscopy)

Absorption maxima

Minabe,M. et al.; Bulletin of the Chemical Society of Japan; vol. 51; (1978); p. 3373 - 3376, View in Reaxys 13 of 17

Description (UV/VIS Spectroscopy)

UV/VIS

Gaines et al.; Analytical Chemistry; vol. 47; (1975); p. 1373, View in Reaxys 14 of 17

Description (UV/VIS Spectroscopy)

Spectrum

Chen; Lin; Biochimica et Biophysica Acta; vol. 184; (1969); p. 634, View in Reaxys 15 of 17

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

aq. H2SO4

Absorption Maxima (UV/ VIS) [nm]

480; 660

Grace; Symons; Journal of the Chemical Society; (1959); p. 958,960, View in Reaxys 16 of 17

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

aq. H2SO4

Absorption Maxima (UV/ VIS) [nm]

483.5; 655

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

ethanol

Comment (UV/VIS Spectroscopy)

220 - 315 nm

Friedel,R.A.; Orchin,M.; Ultraviolet Spectra of Aromatics Compounds <New York 1951> Nr. 322, View in Reaxys ESR Spectroscopy (1) 1 of 1

Description (ESR Spectro- Spectrum scopy) Russel et al.; Journal of the American Chemical Society; vol. 86; (1964); p. 1807,1812, View in Reaxys

Luminescence Spectroscopy (1) Description (Lumi- References nescence Spectroscopy) Luminescence lifetime

Wan, Peter; Krogh, Erik; Journal of the American Chemical Society; vol. 111; nb. 13; (1989); p. 4887 - 4895, View in Reaxys

Fluorescence Spectroscopy (7) Description (Fluo- Solvent (Fluoresrescence Spectrocence Spectroscoscopy) py) Maxima

Comment (Fluores- References cence Spectroscopy)

acetonitrile

Fluorescence quantum yield

Gurzadyan, Gagik G.; Chemistry - A European Journal; vol. 7; nb. 8; (2001); p. 1808 - 1815, View in Reaxys Gurzadyan, Gagik G.; Chemistry - A European Journal; vol. 7; nb. 8; (2001); p. 1808 - 1815, View in Reaxys

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Fluorescence lifetime

Gurzadyan, Gagik G.; Chemistry - A European Journal; vol. 7; nb. 8; (2001); p. 1808 - 1815, View in Reaxys

Spectrum

acetonitrile

Spectrum

methanol

290 - 700 nm

Gaillard, Elizabeth; Fox, Marye Anne; Wan, Peter; Journal of the American Chemical Society; vol. 111; nb. 6; (1989); p. 2180 - 2186, View in Reaxys

Maxima

acetonitrile

325 nm

Wan, Peter; Krogh, Erik; Journal of the American Chemical Society; vol. 111; nb. 13; (1989); p. 4887 - 4895, View in Reaxys

Gurzadyan, Gagik G.; Chemistry - A European Journal; vol. 7; nb. 8; (2001); p. 1808 - 1815, View in Reaxys

Fluorescence

Ellis; Solomon; Journal of Chemical Physics; vol. 46; (1967); p. 3497,3499, View in Reaxys

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

Richtol; Fitch; Analytical Chemistry; vol. 46; (1974); p. 1860, View in Reaxys

Concentration in the Environment (11) 1 of 11

Species (Concentration in the Environment)

Mugil incilis, Lisa

Location

Cartagena Bay, Atlantic coast of Colombia

Contamination Concentration

31.3 μg/kg

Background Concentration 2.25 - 7.84 μg/kg Method, Remarks (Concentration in the Environment)

mean conc.; in bile; fish collected by local fishermen from August 2003 to June 2004; gallbladders removed and bile collected; homogenized; extraction with pentane; HRGC-HRMS; table

Johnson-Restrepo, Boris; Olivero-Verbel, Jesus; Lu, Shijun; Guette-Fernandez, Jorge; Baldiris-Avila, Rosa; O'ByrneHoyos, Indira; Aldous, Kenneth M.; Addink, Rudolf; Kannan, Kurunthachalam; Environmental Pollution; vol. 151; nb. 3; (2008); p. 452 - 459, View in Reaxys 2 of 11

Species (Concentration in the Environment)

Dicentrarchus labrax L., sea bass

Location

Southern Portugal

Contamination Concentration

72 - 128 μg/kg

Method, Remarks (Concentration in the Environment)

in bile; fish collected from various aquaculture facilities; January and March 2005; analyzed by GC-MS(EI); title comp. conc. in laboratory kept fish: 96 ng/g

Fernandes, Denise; Zanuy, Silvia; Bebianno, Maria Joao; Porte, Cinta; Environmental Pollution; vol. 152; nb. 1; (2008); p. 138 - 146, View in Reaxys 3 of 11

Species (Concentration in the Environment)

Dicentrarchus labrax L., sea bass

Location

Northeast of Spain

Contamination Concentration

37 μg/kg

Method, Remarks (Concentration in the Environment)

in bile; fish collected an aquaculture facility; January and March 2005; analyzed by GC-MS(EI); title comp. conc. in laboratory kept fish: 96 ng/g

Fernandes, Denise; Zanuy, Silvia; Bebianno, Maria Joao; Porte, Cinta; Environmental Pollution; vol. 152; nb. 1; (2008); p. 138 - 146, View in Reaxys 4 of 11

Media (Concentration in the Environment)

atmospheric air

Location

Hanoi, Vietnam

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Contamination Concentration

8.0 pg/l

Method, Remarks (Concentration in the Environment)

average conc.; samples collected at 9 intersection and roadside sites from 5 to 31 August 2005; passed through 2 layers of polyurethane foam plugs to collect gaseous phase samples; ultrasonic extraction with DCM for 10 min; HRGC/HRMS; table

Kishida, Masao; Imamura, Kiyoshi; Takenaka, Norimichi; Maeda, Yasuaki; Viet, Pham Hung; Bandow, Hiroshi; Bulletin of Environmental Contamination and Toxicology; vol. 81; nb. 2; (2008); p. 174 - 179, View in Reaxys 5 of 11

Media (Concentration in the Environment)

atmospheric air

Location

Hanoi, Vietnam

Contamination Concentration

51 pg/l

Method, Remarks (Concentration in the Environment)

samples collected at Long Bien intersection (21 deg 02.465' N, 105 deg 50.999' E) from 29 to 30 August 2005; passed through 2 layers of polyurethane foam plugs to collect gaseous phase samples; ultrasonic extraction with DCM for 10 min; HRGC/HRMS; table

Species (Concentration in the Environment)

Salvelinus aplinus, arctic char

Location

Aube Lake, French Pyrenees

Contamination Concentration

51.0 μg/l

Method, Remarks (Concentration in the Environment)

fish sampled during summer 1997, gall bladder dissected, hydrolyzed with β-glucuronidase and sulfatase in acetic acid/sodium acetate buffer pH 5.0, incubated 2 h at 40 deg C; GC-MS-EI, HPLC with fluorescence detection

Escartin, Estefania; Porte, Cinta; Environmental Science and Technology; vol. 33; nb. 3; (1999); p. 406 - 409, View in Reaxys 7 of 11

Species (Concentration in the Environment)

Salvelinus fontinalis, brook trout

Location

Bedoichov Lake, Czech Jizera Mountains

Contamination Concentration

42.6 μg/l

Method, Remarks (Concentration in the Environment)

Escartin, Estefania; Porte, Cinta; Environmental Science and Technology; vol. 33; nb. 3; (1999); p. 406 - 409, View in Reaxys 8 of 11

Species (Concentration in the Environment)

Salmo trutta, brown trout

Location

Redo Lake, Spanish Pyrenees

Contamination Concentration

30.2 μg/l

Method, Remarks (Concentration in the Environment)

Escartin, Estefania; Porte, Cinta; Environmental Science and Technology; vol. 33; nb. 3; (1999); p. 406 - 409, View in Reaxys 9 of 11

Species (Concentration in the Environment)

Salmo trutta, brown trout

Location

Gossenkoellesee Lake, Austrian Alps

Contamination Concentration

7.0 μg/l

Method, Remarks (Concentration in the Environment)

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Escartin, Estefania; Porte, Cinta; Environmental Science and Technology; vol. 33; nb. 3; (1999); p. 406 - 409, View in Reaxys 10 of 11

Species (Concentration in the Environment)

Salmo trutta, brown trout

Location

Ovre Neadalsvatn Lake, Norvegian Mountains

Contamination Concentration

12.9 μg/l

Method, Remarks (Concentration in the Environment)

Escartin, Estefania; Porte, Cinta; Environmental Science and Technology; vol. 33; nb. 3; (1999); p. 406 - 409, View in Reaxys 11 of 11

Species (Concentration in the Environment)

Coryphaenoides guentheri, deep-sea fish

Location

Western Mediterranean

Contamination Concentration

19.9 μg/l

Method, Remarks (Concentration in the Environment)

in bile; 6 fish from 1 station were collected at depth 1500-1800 m; 11.5 g, 15.9 cm, LSI (liver somatic index): 1.99; title comp. conjugates in bile samples hydrolyzed by Krahn using β-glucuronidase and sulfatase; analysis by GC-MS-EI

Porte; Environmental Science and Technology; vol. 33; nb. 16; (1999); p. 2710 - 2714, View in Reaxys Bioaccumulation, Biomagnification and Biomonitoring (1) 1 of 1

Species (Bioaccumulation, Dicentrarchus labrax L., sea bass Biomagnification and Biomonitoring) Biomonitoring

hepatic 7-ethoxyresorufin O-deethylase (EROD) activity used as biomarker; induction of EROD activity in title comp. exposed fish observed; fig.

Fernandes, Denise; Zanuy, Silvia; Bebianno, Maria Joao; Porte, Cinta; Environmental Pollution; vol. 152; nb. 1; (2008); p. 138 - 146, View in Reaxys Medchem (30) 1 of 30

Substance Effect

Toxic

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Target : Saccharomyces cerevisiae-based Lac-ZBioassay : chromogen chlorophenol red-β-D-gal-actopyranoside added well; EC50 - concentration eliciting an activity equal to 50 percent of the positive control 17-β-estradiol; ethanol as negative control; EC50 determ. S. cerevisiae (Glaxo Wellcome-derived) system is in vitro assay for estrogenicity; β-galactosidase activity is measured colorimetrically; 12 conc. in ethanol; incubated at 30 deg C; agitated daily

Substance RN

1869799View in Reaxys

Substance Name

1452893

Measurement Parameter

qualitative

Qualitative value

Measurement pX

Schultz, T. Wayne; Sinks, Glendon D.; Environmental Toxicology and Chemistry; vol. 21; nb. 4; (2002); p. 783 - 786, View in Reaxys 2 of 30

Substance Effect

Antiproliferative

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : immobilityBioassay : 24 h old daphnids; 4 chambers with test solution and 4 chambers with control in aqueus medium; 5 daphnids in chamber filled with test solution for 24 h; temp. 20 deg C

Biological Species/NCBI ID

Daphnia magna

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Substance RN

1869799View in Reaxys

Substance Name

1452893

Qualitative Results

E(L)C50 0.24 mg/l

Measurement Parameter

qualitative

Sepic, Ester; Bricelj, Mihael; Leskovsek, Hermina; Chemosphere; vol. 52; nb. 7; (2003); p. 1125 - 1133, View in Reaxys 3 of 30

Substance Effect

Antiproliferative

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Target : Scenedesmus subspicatusBioassay : 12 h day/night photoperiod with blue and red wavelengths; for each concentration four replicate samples and one blank sample prepared in mineral medium; algal culture incubated with geometric dilution of 10 concentrations of title comp. for 7 days; at day 0 and after 7 days algal cells counted, biomass integral with interpolation used

Substance RN

1869799View in Reaxys

Substance Name

1452893

Measurement Parameter

EC50

Unit

mg/L

Quantitative value

1.18

Measurement pX

5.19

Sepic, Ester; Bricelj, Mihael; Leskovsek, Hermina; Chemosphere; vol. 52; nb. 7; (2003); p. 1125 - 1133, View in Reaxys 4 of 30

Substance Effect

Antiproliferative

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Substance RN

1869799View in Reaxys

Substance Name

1452893

Measurement Parameter

EC50

Unit

mg/L

Quantitative value

1.1

Measurement pX

5.22

Sepic, Ester; Bricelj, Mihael; Leskovsek, Hermina; Chemosphere; vol. 52; nb. 7; (2003); p. 1125 - 1133, View in Reaxys 5 of 30

Substance Effect

Antiproliferative

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Substance RN

1869799View in Reaxys

Substance Name

1452893

Measurement Parameter

EC50

Unit

mg/L

Quantitative value

0.82

Measurement pX

5.35

30/39

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Sepic, Ester; Bricelj, Mihael; Leskovsek, Hermina; Chemosphere; vol. 52; nb. 7; (2003); p. 1125 - 1133, View in Reaxys 6 of 30

Substance Effect

Antiproliferative

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Substance RN

1869799View in Reaxys

Substance Name

1452893

Measurement Parameter

EC50

Unit

mg/L

Quantitative value

0.71

Measurement pX

5.41

Sepic, Ester; Bricelj, Mihael; Leskovsek, Hermina; Chemosphere; vol. 52; nb. 7; (2003); p. 1125 - 1133, View in Reaxys 7 of 30

Substance Effect

Antiproliferative

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : immobilityBioassay : in standard water; 30 organisms exposured with dilution of title comp. for 24 h

Biological Species/NCBI ID

Thamnocephalus platyurus

Substance RN

1869799View in Reaxys

Substance Name

1452893

Measurement Parameter

qualitative

Qualitative value

Measurement pX

Sepic, Ester; Bricelj, Mihael; Leskovsek, Hermina; Chemosphere; vol. 52; nb. 7; (2003); p. 1125 - 1133, View in Reaxys 8 of 30

Bioassay Category

In Vitro (Efficacy)

Bioassay Name

In Vitro (others)

Bioassay Details

Effect : |growth inhibition Bioassay : logarithmic dilutions of metabolite in mineral medium; bacterial cultures incubated with title comp. in 26 deg C for ca. 16 h; turbidity of samples measured with spectrophotometer at 436 nm

Biological Species/NCBI ID

Pseudomonas putida

Substance RN

1869799View in Reaxys

Substance Name

1452893

Measurement Parameter

EC50

Unit

mg/L

Quantitative value

1.8

Measurement pX

5.01

Sepic, Ester; Bricelj, Mihael; Leskovsek, Hermina; Chemosphere; vol. 52; nb. 7; (2003); p. 1125 - 1133, View in Reaxys 9 of 30

Target Name

Indoleamine 2,3-dioxygenase

Target Synonyms

indoleamine 2,3-dioxygenase

Target, Subunit, Species

Indoleamine 2,3-dioxygenase

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10 of 30

11 of 30

Target Mutant/Chimera Details

Indoleamine 2,3-dioxygenase:Wild

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inhibitory concentration of compound against recombinant Indoleamine 2,3-dioxygenase (2 ng/ul) upon incubation in 100 mM potassium phosphate, pH 6.5 for 30 minutes at 50 Degree C

Substance RN

1869799View in Reaxys

Measurement Parameter

IC50

Unit

µM

Qualitative value

Quantitative value

1000

Measurement pX

Target Name

Indoleamine 2,3-dioxygenase [human]

Target Synonyms

indoleamine 2,3-dioxygenase

Target, Subunit, Species

Indoleamine 2,3-dioxygenase [human]

Target Mutant/Chimera Details

Indoleamine 2,3-dioxygenase [human]:Wild

Target Species (Bioactivity)

human

Substance Action on Target

Inhibitor

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inhibitory concentration of the compound against purified recombinant human INDOLEAMINE 2,3-DIOXYGENASE (2 ng/ul) expressed in Escherichia coli BL21 AI upon incubation for 60 min at 37 degree C in 100 mM phosphate buffer (pH 6.5) in presence of L-Trp (200 uM)

Biological Species/NCBI ID

human

Substance RN

1869799View in Reaxys

Measurement Parameter

IC50

Unit

µM

Measurement Object

IC50

Qualitative value

Quantitative value

1000

Measurement pX

Concomitants: Compound name

L-Trp

Concomitants: Compound role

COM

Bioassay Category

In Vivo (Animal models)

Bioassay Details

Wake-promoting activity of the compound in rat was measured as total time (min) awake over a period of 3 h after dosing (3 h AUC) at 100 mg/kg intraperitoneally; vehicle = 65 ± 9 min

Biological Species/NCBI ID

rat

Substance RN

1869799View in Reaxys

Substance Route of Adm.

intraperitoneal administration

Measurement Parameter

Activity

Unit

minute

32/39

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Measurement Object

WAKE PROMOTING ACTIVITY

Qualitative value

Quantitative value

163

Deviation

Dunn, Derek; Hostetler, Greg; Iqbal, Mohamed; Marcy, Val R.; Lin, Yin Guo; Jones, Bruce; Aimone, Lisa D.; Gruner, John; Ator, Mark A.; Bacon, Edward R.; Chatterjee, Sankar; Bioorganic and Medicinal Chemistry Letters; vol. 22; nb. 11; (2012); p. 3751 - 3753, View in Reaxys 12 of 30

Target Name

Sodium-dependent dopamine transporter [rat]

Target Synonyms

da transporter; dat; slc6a3; sodium-dependent dopamine transporter; solute carrier family 6 member 3

Target Uniprot ID

p23977

Target, Subunit, Species

Sodium-dependent dopamine transporter [rat]

Target Mutant/Chimera Details

Sodium-dependent dopamine transporter [rat]:Wild

Target Species (Bioactivity)

rat

Bioassay Category

In Vitro (Efficacy)

Bioassay Details

Inhibitory concentration of the compound against binding of 4 nM [3H]WIN 35428 to rat dopamine transporter upon incubation for 120 min at RT

Biological Species/NCBI ID

rat

Substance RN

1869799View in Reaxys

Measurement Parameter

IC50

Unit

µM

Qualitative value

Quantitative value

Measurement pX

5.05

Concomitants: Compound name

[3H]WIN 35428

Concomitants: Compound role

RAD

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

1 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

% increase

Unit

Quantitative value

Peiffer, Julie; Grova, Nathalie; Hidalgo, Sophie; Salqubre, Guillaume; Rychen, Guido; Bisson, Jean-Franois; Appenzeller, Brice M.R.; Schroeder, Henri; NeuroToxicology; vol. 53; (2016); p. 321 - 333, View in Reaxys 14 of 30

Bioassay Category

Toxicity/Safety Pharmacology

33/39

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Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

10 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

% increase

Unit

Quantitative value

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

100 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

% increase

Unit

Quantitative value

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

10 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

% increase

Unit

Quantitative value

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

1 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

% increase

34/39

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Unit

Quantitative value

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

100 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

% increase

Unit

Quantitative value

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

100 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

1054

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

10 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

Statistical sgnificance (Qualitative)

35/39

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21 of 30

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

1 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

1.4

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

100 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

170.9

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

10 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

3.8

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

36/39

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Substance Dose

1 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

0.6

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

1 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

3.6

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

10 mg/kg

Substance Route of Adm.

intraperitoneal administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

5.2

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

100 mg/kg

Substance Route of Adm.

intraperitoneal administration

37/39

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Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

690.2

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

100 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

308.9

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

10 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

Unit

ng/ml

Quantitative value

9.1

Statistical sgnificance (Qualitative)

Bioassay Category

Toxicity/Safety Pharmacology

Biological Species/NCBI ID

Wistar rat

Substance RN

1869799View in Reaxys

Substance Dose

1 mg/kg

Substance Route of Adm.

oral administration

Substance Dosing Regimen

Repeated

Measurement Parameter

amount

38/39

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Unit

ng/ml

Quantitative value

Statistical sgnificance (Qualitative)

39/39

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