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Date
2 substances in Reaxys
2018-05-26 16h:20m:07s (UTC)
Cl
O
1. Query Br
Search as: As drawn ))
Copyright © 2018 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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2018-05-26 16:24:32
Reaxys ID 1877888 View in Reaxys
1/2 CAS Registry Number: 6740-86-9 Chemical Name: (1-Bromocyclopentyl)(2-chlorophenyl)methanone; 1-bromocyclobenzyl(2-chlorophenyl)ketone; 1-bromocyclopentyl(ochlorophenyl)ketone; 1-bromocyclopentyl-o-chlorophenyl ketone; (1Bromocyclopentyl)-(2-chlorophenyl)-methanone; a-bromo-(o-chlorophenyl)cyclopentylketone; 1-Bromcyclopentyl-o-chlorphenylketon Linear Structure Formula: C12H12BrClO Molecular Formula: C12H12BrClO Molecular Weight: 287.584 Type of Substance: isocyclic InChI Key: DDVNLGGCSRULIL-UHFFFAOYSA-N Note:
Cl
O
Br
Substance Label (7) Label References 13
Morris, Patrick J.; Moaddel, Ruin; Zanos, Panos; Moore, Curtis E.; Gould, Todd; Zarate, Carlos A.; Thomas, Craig J.; Organic Letters; vol. 19; nb. 17; (2017); p. 4572 - 4575, View in Reaxys
22
Patent; AUCKLAND UNISERVICES LIMITED; SLEIGH, James Wallace; DENNY, William Alexander; JOSE, Jiney; GAMAGE, Swarnalatha Akuratiya; HARVEY, Martyn Gregory; VOSS, Logan James; WO2014/57414; (2014); (A1) English, View in Reaxys
2
Li, Yibai; Coller, Janet K.; Hutchinson, Mark R.; Klein, Kathrin; Zanger, Ulrich M.; Stanley, Nathan J.; Abell, Andrew D.; Somogyi, Andrew A.; Drug Metabolism and Disposition; vol. 41; nb. 6; (2013); p. 1264 - 1272, View in Reaxys
23
Jose, Jiney; Gamage, Swarna A.; Harvey, Martyn G.; Voss, Logan J.; Sleigh, James W.; Denny, William A.; Bioorganic and Medicinal Chemistry; vol. 21; nb. 17; (2013); p. 5098 - 5106, View in Reaxys
III
Hong; Davisson; Journal of Pharmaceutical Sciences; vol. 71; nb. 8; (1982); p. 912 - 914, View in Reaxys
X
Patent; Parke; Davis and Co.; US3254124; (1966); Chem.Abstr.; vol. 65; nb. 5414h; (1966), View in Reaxys
VI
Patent; Stevens; BE634208; (1962); Chem.Abstr.; vol. 61; nb. 5569c; (1964), View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.966
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
Lipinski Number
4
Veber Number
2
Boiling Point (1) Boiling Point [°C] 111 - 114
Pressure (Boiling Point) [Torr]
References
0.1
Patent; Parke; Davis and Co.; US3254124; (1966); Chem.Abstr.; vol. 65; nb. 5414h; (1966), View in Reaxys; Patent; Stevens; BE634208; (1962); Chem.Abstr.; vol. 61; nb. 5569c; (1964), View in Reaxys
Crystal Property Description (2) Colour & Other Location Properties yellow
Page/Page column 33
yellow
References Patent; AUCKLAND UNISERVICES LIMITED; SLEIGH, James Wallace; DENNY, William Alexander; JOSE, Jiney; GAMAGE, Swarnalatha Akuratiya; HARVEY, Martyn Gregory; VOSS, Logan James; WO2014/57414; (2014); (A1) English, View in Reaxys Jose, Jiney; Gamage, Swarna A.; Harvey, Martyn G.; Voss, Logan J.; Sleigh, James W.; Denny, William A.; Bioorganic and Medicinal Chemistry; vol. 21; nb. 17; (2013); p. 5098 - 5106, View in Reaxys
NMR Spectroscopy (5) 1 of 5
Description (NMR Spectroscopy)
Chemical shifts
Copyright © 2018 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.
2/5
2018-05-26 16:24:32
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Original Text (NMR Spec- XH NMR (400 MHz, CDC13) δ 7.70 (dd, J = 7.4, 1.8 Hz, 1H), 7.43 (dd, J = 7.9, 1.3 Hz), 7.37 (td, J troscopy) = 7.4, 1.8 Hz, 1H), 7.30 (td, J = 7.4, 1.3 Hz, 1H), 2.45-2.27 (m, 4H), 2.09-2.01 (m, 2H), 1.89-1.82 (m, 2H) Location
Page/Page column 33
Patent; AUCKLAND UNISERVICES LIMITED; SLEIGH, James Wallace; DENNY, William Alexander; JOSE, Jiney; GAMAGE, Swarnalatha Akuratiya; HARVEY, Martyn Gregory; VOSS, Logan James; WO2014/57414; (2014); (A1) English, View in Reaxys 2 of 5
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 101 scopy) [MHz] Original Text (NMR Spec- 13C NMR (101 MHz, CDC13) δ 199.47, 138.87, 130.83, 130.55, 130.16, 128.33, 126.49, 74.29, troscopy) 40.42, 23.26. Location
Page/Page column 33; 34
Patent; AUCKLAND UNISERVICES LIMITED; SLEIGH, James Wallace; DENNY, William Alexander; JOSE, Jiney; GAMAGE, Swarnalatha Akuratiya; HARVEY, Martyn Gregory; VOSS, Logan James; WO2014/57414; (2014); (A1) English, View in Reaxys 3 of 5
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Original Text (NMR Spec- 1H NMR (CDCl3) δ 7.70 (dd, J = 7.4, 1.8 Hz, 1H), 7.43 (dd, J = 7.9, 1.3 Hz, 1H), 7.37 (td, J = 7.4, troscopy) 1.8 Hz, 1H), 7.30 (td, J = 7.4, 1.3 Hz, 1H), 2.45-2.27 (m, 4H), 2.09-2.01 (m, 2H), 1.89-1.82 (m, 2H) Jose, Jiney; Gamage, Swarna A.; Harvey, Martyn G.; Voss, Logan J.; Sleigh, James W.; Denny, William A.; Bioorganic and Medicinal Chemistry; vol. 21; nb. 17; (2013); p. 5098 - 5106, View in Reaxys 4 of 5
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 101 scopy) [MHz] Original Text (NMR Spectroscopy)
13C
Signals [ppm]
199.47; 138.87; 130.83; 130.55; 130.16; 128.33; 126.49; 74.29; 40.42; 23.26
NMR (CDCl3) δ 199.47, 138.87, 130.83, 130.55, 130.16, 128.33, 126.49, 74.29, 40.42, 23.26
Jose, Jiney; Gamage, Swarna A.; Harvey, Martyn G.; Voss, Logan J.; Sleigh, James W.; Denny, William A.; Bioorganic and Medicinal Chemistry; vol. 21; nb. 17; (2013); p. 5098 - 5106, View in Reaxys
Copyright © 2018 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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5 of 5
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Original Text (NMR Spec- 1H NMR (300 MHz, CDCl3) δ 7.72 (d, J=7.5 Hz, 1H), 7.46-7.28 (m, 3H), 2.46-2.29 (m, 4H), troscopy) 2.03-1.93 (m, 2H), 1.90-1.83 (m, 2H) Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
7.72; 7.28 - 7.46; 2.29 - 2.46; 1.93 - 2.03; 1.83 - 1.9
Kind of signal
d, J=7.5 Hz, 1H; m, 3H; m, 4H; m, 2H; m, 2H
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys Mass Spectrometry (3) Description (Mass Location Spectrometry) APCI (atmospheric pressure chemical ionization); liquid chromatography mass spectrometry (LCMS); spectrum
Comment (Mass Spectrometry)
Peak
References
Page/Page column 34
Patent; AUCKLAND UNISERVICES LIMITED; SLEIGH, James Wallace; DENNY, William Alexander; JOSE, Jiney; GAMAGE, Swarnalatha Akuratiya; HARVEY, Martyn Gregory; VOSS, Logan James; WO2014/57414; (2014); (A1) English, View in Reaxys
liquid chromatography mass spectrometry (LCMS); APCI (atmospheric pressure chemical ionization); spectrum LCMS (Liquid chromatography mass spectrometry)
Molecular peak
289.3 m/z; 207.4 m/z
Jose, Jiney; Gamage, Swarna A.; Harvey, Martyn G.; Voss, Logan J.; Sleigh, James W.; Denny, William A.; Bioorganic and Medicinal Chemistry; vol. 21; nb. 17; (2013); p. 5098 - 5106, View in Reaxys
288 m/z
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys
Reaxys ID 18644628 View in Reaxys
2/2 CAS Registry Number: 1073255-38-5 Chemical Name: d8-(1-bromocylopentyl)-(2-chlorophenyl)-methanone Linear Structure Formula: C12H4 (2)H8BrClO Molecular Formula: C12H12BrClO Molecular Weight: 295.52 InChI Key: DDVNLGGCSRULIL-IFBDEUHTSA-N Note:
Cl
O
Br
2
H
2H
2H
2
H
2
2H
H
2H
2H
Substance Label (1) Label References 8
Patent; AMORSA THERAPEUTICS, INC.; NIVOROZHKIN, Alex; LANDRAU, Nelson; (144 pag.); WO2016/73653; (2016); (A1) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.966
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
Copyright © 2018 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.
4/5
2018-05-26 16:24:32
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (1) 1 of 1
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Original Text (NMR Spectroscopy)
1H
Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
7.68; 7.26 - 7.44
Kind of signal
d, 1H, J=7.8 Hz; m, 3H
NMR (300 MHz, CDCl3) δ 7.68 (d, 1H, J=7.8 Hz), 7.44-7.26 (m, 3H)
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys Mass Spectrometry (1) Description (Mass Comment (Mass Spectrometry) Spectrometry) LCMS (Liquid chromatography mass spectrometry)
Molecular peak
Peak
References
297 m/z
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys
Copyright © 2018 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.
5/5
2018-05-26 16:24:32