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2017-11-04 20h:04m:03s (EST)
O
1. Query
Br
Search as: As drawn
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Reaxys ID 2207628 View in Reaxys
1/1 CAS Registry Number: 92821-88-0; 1451-82-7 Chemical Name: 2-bromo-4'-methylpropiophenone; 1-(4-methylphenyl)-1-oxo-2-bromopropane; 2-bromo-1-[4-methylphenyl]propan-1-one; α-bromo-p-methylpropiophenone; 2-bromo-1(p-tolyl)propiophenone; 2-bromo-1-(p-tolyl)-1-propanone; 2-bromo-1-(p-tolyl)propan-1-one Linear Structure Formula: C10H11BrO Molecular Formula: C10H11BrO Molecular Weight: 227.101 Type of Substance: isocyclic InChI Key: OZLUPIIIHOOPNQ-UHFFFAOYSA-N Note:
Br O
Substance Label (15) Label References S5
Yang, Song; Rui, Kang-Hua; Tang, Xiang-Ying; Xu, Qin; Shi, Min; Journal of the American Chemical Society; vol. 139; nb. 16; (2017); p. 5957 - 5964, View in Reaxys
2l
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys
1i
Chen, Jiajia; Guo, Wei; Wang, Zhenrong; Hu, Lin; Chen, Fan; Xia, Yuanzhi; Journal of Organic Chemistry; vol. 81; nb. 13; (2016); p. 5504 - 5512, View in Reaxys
S2
Wen, Genfa; Su, Yingpeng; Zhang, Guoxiang; Lin, Qiqiao; Zhu, Yujin; Zhang, Qianqian; Fang, Xinqiang; Organic Letters; vol. 18; nb. 16; (2016); p. 3980 - 3983, View in Reaxys
IV-2
Patent; BAYER CROPSCIENCE AG; VELTEN, Robert; BÖHNKE, Niels; WERNER, Stefan; HORSTMANN, Sebastian; BECKER, Angela; ILG, Kerstin; PORTZ, Daniela; VOERSTE, Arnd; GÖRGENS, Ulrich; TURBERG, Andreas; WO2015/71260; (2015); (A1) English, View in Reaxys
1o
Li, Jue; Xie, Fei-Fei; Wang, Peiqiang; Wu, Qiang-Yong; Chen, Wei-Dong; Ren, Jiangmeng; Zeng, BuBing; Tetrahedron; vol. 71; nb. 34; (2015); p. 5520 - 5524, View in Reaxys
5
Gregg, Ryan A.; Baumann, Michael H.; Partilla, John S.; Bonano, Julie S.; Vouga, Alexandre; Tallarida, Christopher S.; Velvadapu, Venkata; Smith, Garry R.; Peet, M. Melissa; Reitz, Allen B.; Negus, S. Stevens; Rawls, Scott M.; British Journal of Pharmacology; vol. 172; nb. 3; (2015); p. 883 - 894, View in Reaxys
5f
Blough, Bruce E.; Landavazo, Antonio; Partilla, John S.; Baumann, Michael H.; Decker, Ann M.; Page, Kevin M.; Rothman, Richard B.; ACS Medicinal Chemistry Letters; vol. 5; nb. 6; (2014); p. 623 - 627, View in Reaxys
10h
Patent; RESEARCH TRIANGLE INSTITUTE; CARROLL, Frank Ivy; BLOUGH, Bruce; ABRAHAM, Philip; WO2010/121022; (2010); (A1) English, View in Reaxys
Ib
Shchepin; Korzun; Bronnikova; Russian Journal of Organic Chemistry; vol. 40; nb. 7; (2004); p. 999 1002, View in Reaxys; Shchepin; Korzun; Shurov; Vakhrin; Russkikh; Russian Journal of General Chemistry; vol. 74; nb. 9; (2004); p. 1410 - 1413, View in Reaxys; Shchepin; Korzun; Vakhrin; Silaichev; Ezhikova; Kodess; Russian Journal of Organic Chemistry; vol. 42; nb. 9; (2006); p. 1344 - 1347, View in Reaxys
1d
Liakina; Mikhura; Popova; Formanovsky; Chemistry of Heterocyclic Compounds; vol. 41; nb. 8; (2005); p. 1066 - 1070, View in Reaxys
Ia
Shchepin; Korzun; Poroshina; Russian Journal of General Chemistry; vol. 75; nb. 4; (2005); p. 597 - 604, View in Reaxys
compound IIIf
Patent; KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY; JEIL PHARMACEUTICAL CO., LTD.; WO2005/92896; (2005); (A1) English, View in Reaxys
1e
Miyake, Hideyoshi; Hirai, Ryo; Nakajima, Yoshie; Sasaki, Mitsuru; Chemistry Letters; vol. 32; nb. 2; (2003); p. 164 - 165, View in Reaxys
2h
Bonacorso, Helio G.; Muniz, Mauro N.; Wastowski, Arci D.; Zanatta, Nilo; Martins, Marcos A.P.; Heteroatom Chemistry; vol. 14; nb. 2; (2003); p. 132 - 137, View in Reaxys
Patent-Specific Data (1) Prophetic ComReferences pound prophetic product
Patent; Tsuda; Masami; Tanaka; Mitsushi; Nakamura; Ayatsugu; US5998459; (1999); (A1) English, View in Reaxys
Druglikeness (1)
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1 of 1
LogP
3.204
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
Lipinski Number
4
Veber Number
2
Derivative (1) Comment (Derivative)
References
2,4-Dinitrophenyl- Dombrowskii et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 32; (1962); p. 2278,2246, View in Reaxys hydrazon: F: 99 100grad Melting Point (10) 1 of 10
Melting Point [°C]
80 - 81
Solvent (Melting Point)
ethanol
Villa; Taddei; Ferri; Il Farmaco; edizione scientifica; vol. 29; nb. 1; (1974); p. 73 - 79, View in Reaxys 2 of 10
Melting Point [°C]
79 - 80
Borowitz et al.; Journal of the American Chemical Society; vol. 94; (1972); p. 6817,6818,6822, View in Reaxys 3 of 10
Melting Point [°C]
80.5
Szotyori et al.; Revue Roumaine de Chimie; vol. 9; (1964); p. 545,554, View in Reaxys; Szotyori et al.; Revue Roumaine de Chimie; vol. 12; (1967); p. 1155,1167, View in Reaxys 4 of 10
Melting Point [°C]
76 - 77
Solvent (Melting Point)
ethanol
Dombrowskii et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 32; (1962); p. 2278,2246, View in Reaxys 5 of 10
Solvent (Melting Point)
petroleum ether
Wilds; Meader; Journal of Organic Chemistry; vol. 13; (1948); p. 763,773, View in Reaxys 6 of 10
Melting Point [°C]
78 - 78.5
Wilds; Meader; Journal of Organic Chemistry; vol. 13; (1948); p. 763,773, View in Reaxys 7 of 10
Melting Point [°C]
80
Solvent (Melting Point)
benzene
Sanchez; Bulletin de la Societe Chimique de France; vol. <4> 45; (1929); p. 284, View in Reaxys 8 of 10
Melting Point [°C]
80
Saenz de Buruaga; Anales de la Real Sociedad Espanola de Fisica y Quimica; vol. 27; (1929); p. 712,714, View in Reaxys 9 of 10
Melting Point [°C]
73
Kunckell; Chem. Zentralbl.; vol. 83; nb. I; (1912); p. 1557, View in Reaxys 10 of 10
Melting Point [°C]
76 - 77
Collet; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 125; (1897); p. 306, View in Reaxys Boiling Point (1) Boiling Point [°C] 160 - 162
Pressure (Boiling Point) [Torr]
References
20
Collet; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 125; (1897); p. 306, View in Reaxys
Chromatographic Data (1) Chromatographic Location data
References
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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TLC (Thin layer chromatography)
supporting information
Crystal Property Description (8) Colour & Other Location Properties white
supporting information
white
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys References Gregg, Ryan A.; Baumann, Michael H.; Partilla, John S.; Bonano, Julie S.; Vouga, Alexandre; Tallarida, Christopher S.; Velvadapu, Venkata; Smith, Garry R.; Peet, M. Melissa; Reitz, Allen B.; Negus, S. Stevens; Rawls, Scott M.; British Journal of Pharmacology; vol. 172; nb. 3; (2015); p. 883 - 894, View in Reaxys; Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys Chen, Jiajia; Guo, Wei; Wang, Zhenrong; Hu, Lin; Chen, Fan; Xia, Yuanzhi; Journal of Organic Chemistry; vol. 81; nb. 13; (2016); p. 5504 - 5512, View in Reaxys
colourless
supporting information
Mayer; Wimmer; Dillon-Carter; Partilla; Burchardt; Mihovilovic; Baumann; Sitte; British Journal of Pharmacology; (2016); p. 2657 - 2668, View in Reaxys
white
Page/Page column 78
Patent; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; DAVIOUD-CHARVET, Elisabeth; LANFRANCHI, Don Antoine; JOHANN, Laure; WILLIAMS, David Lee; CESAR RODO, Elena; WO2012/131010; (2012); (A1) English, View in Reaxys
white
Page/Page column 68
Patent; RESEARCH TRIANGLE INSTITUTE; CARROLL, Frank Ivy; BLOUGH, Bruce; ABRAHAM, Philip; WO2010/121022; (2010); (A1) English, View in Reaxys
white
supporting information
Carroll, F. Ivy; Blough, Bruce E.; Abraham, Philip; Mills, Andrew C.; Holleman, J. Ashley; Wolckenhauer, Scott A.; Decker, Ann M.; Landavazo, Antonio; McElroy, K. Timothy; Navarro, Hernan A.; Gatch, Michael B.; Forster, Michael J.; Journal of Medicinal Chemistry; vol. 52; nb. 21; (2009); p. 6768 - 6781, View in Reaxys
Tafeln
Sanchez; Bulletin de la Societe Chimique de France; vol. <4> 45; (1929); p. 284, View in Reaxys
Blaetter
Collet; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 125; (1897); p. 306, View in Reaxys
NMR Spectroscopy (15) 1 of 15
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Location
supporting information
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys 2 of 15
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
75
Location
supporting information
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys 3 of 15
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
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Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
500
Location
supporting information
Chen, Jiajia; Guo, Wei; Wang, Zhenrong; Hu, Lin; Chen, Fan; Xia, Yuanzhi; Journal of Organic Chemistry; vol. 81; nb. 13; (2016); p. 5504 - 5512, View in Reaxys 4 of 15
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Location
supporting information
Mayer; Wimmer; Dillon-Carter; Partilla; Burchardt; Mihovilovic; Baumann; Sitte; British Journal of Pharmacology; (2016); p. 2657 - 2668, View in Reaxys 5 of 15
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
101
Location
supporting information
Mayer; Wimmer; Dillon-Carter; Partilla; Burchardt; Mihovilovic; Baumann; Sitte; British Journal of Pharmacology; (2016); p. 2657 - 2668, View in Reaxys 6 of 15
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Location
supporting information
Gregg, Ryan A.; Baumann, Michael H.; Partilla, John S.; Bonano, Julie S.; Vouga, Alexandre; Tallarida, Christopher S.; Velvadapu, Venkata; Smith, Garry R.; Peet, M. Melissa; Reitz, Allen B.; Negus, S. Stevens; Rawls, Scott M.; British Journal of Pharmacology; vol. 172; nb. 3; (2015); p. 883 - 894, View in Reaxys 7 of 15
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Original Text (NMR Spectroscopy)
'H NMR (300 MHz, CDC13) : δ = 7.92 (d, J= 8.3Hz, 2H), 7.28 (d, J= 8.3Hz, 2H), 5.28 (q, J = 6.6Hz, 1H), 2.42 (s, 3H), 1.89 (d, J= 6.6Hz, 3H) ppm.
Location
Page/Page column 78
Comment (NMR Spectroscopy)
Signals given
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Patent; CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE; DAVIOUD-CHARVET, Elisabeth; LANFRANCHI, Don Antoine; JOHANN, Laure; WILLIAMS, David Lee; CESAR RODO, Elena; WO2012/131010; (2012); (A1) English, View in Reaxys 8 of 15
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Original Text (NMR Spectroscopy)
1H NMR (300 MHz, CDCl ) : δ = 7.92 (d, J = 8.3Hz, 2H), 7.28 (d, J = 8.3Hz, 2H), 5.28 (q, J 3 = 6.6Hz, 1H), 2.42 (s, 3H), 1.89 (d, J = 6.6Hz, 3H) ppm
Location
Paragraph 0118
Patent; Centre National de la Recherche Scientifique; Davioud-Charvet, Elisabeth; Lanfranchi, Don Antoine; Johann, Laure; Williams, David Lee; EP2505583; (2012); (A1) English, View in Reaxys 9 of 15
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Original Text (NMR Spectroscopy)
1H
Location
Page/Page column 68
Comment (NMR Spectroscopy)
Signals given
NMR (CDCl3) δ 7.94-7.89 (d, 2H), 7.30-7.25 (d, 2H), 5.33-5.23 (q, IH), 2.42 (s, 3H), 1.91-1.87 (d, 3H).
Patent; RESEARCH TRIANGLE INSTITUTE; CARROLL, Frank Ivy; BLOUGH, Bruce; ABRAHAM, Philip; WO2010/121022; (2010); (A1) English, View in Reaxys 10 of 15
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Location
supporting information
Carroll, F. Ivy; Blough, Bruce E.; Abraham, Philip; Mills, Andrew C.; Holleman, J. Ashley; Wolckenhauer, Scott A.; Decker, Ann M.; Landavazo, Antonio; McElroy, K. Timothy; Navarro, Hernan A.; Gatch, Michael B.; Forster, Michael J.; Journal of Medicinal Chemistry; vol. 52; nb. 21; (2009); p. 6768 - 6781, View in Reaxys 11 of 15
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Original Text (NMR Spectroscopy)
1H
Comment (NMR Spectroscopy)
Signals given
NMR (400MHz DMSO-d6) δ (ppm) 7. 94 (d, J 8. 4 Hz, 2H), 7. 35 (d, J = 8. 4 Hz, 2H), 5. 79 (q, J = 6. 8 Hz, 1H), 2. 38 (s, 3H), 1. 76 (d, J = 6. 8 Hz. 3H)
Patent; KOREA INSTITUTE OF SCIENCE AND TECHNOLOGY; JEIL PHARMACEUTICAL CO., LTD.; WO2005/92896; (2005); (A1) English, View in Reaxys 12 of 15
Description (NMR Spec- Chemical shifts troscopy)
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Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]
75
Kalendra, Diane M.; Sickles, Barry R.; Journal of Organic Chemistry; vol. 68; nb. 4; (2003); p. 1594 - 1596, View in Reaxys 13 of 15
Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]
27
Frequency (NMR Spectroscopy) [MHz]
300.13
Kalendra, Diane M.; Sickles, Barry R.; Journal of Organic Chemistry; vol. 68; nb. 4; (2003); p. 1594 - 1596, View in Reaxys 14 of 15
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy) Uemura, Sakae; Fukuzawa, Shin-ichi; Yamauchi, Takayoshi; Hattori, Kaneaki; Mizutaki, Shoichi; Tamaki, Kentaro; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1986); p. 1983 - 1987, View in Reaxys 15 of 15
Description (NMR Spec- NMR troscopy) Borowitz et al.; Journal of the American Chemical Society; vol. 94; (1972); p. 6817,6818,6822, View in Reaxys
IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent, solid phase)
Location
supporting information
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys Mass Spectrometry (1) Description (Mass Location Spectrometry) high resolution supporting informass spectrome- mation try (HRMS); electrospray ionisation (ESI); timeof-flight mass spectra (TOFMS); spectrum
References Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys
Medchem (1) 1 of 1
Bioassay Category
In Vivo (Animal models)
Bioassay Details
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Substance RN
2207628View in Reaxys
Measurement Parameter
Qualitative
Qualitative value
ND
Dombrowskii et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 32; (1962); p. 2278,2246, View in Reaxys
Copyright © 2017 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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