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Date
3 substances in Reaxys
2018-05-27 13h:49m:06s (UTC)
Cl
O
1. Query
Search as: As drawn ))
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Reaxys ID 1873022 View in Reaxys
1/3 CAS Registry Number: 6740-85-8 Chemical Name: (2-chlorophenyl)(cyclopentyl)methanone; cyclopentyl (2-chlorophenyl) ketone; 2-chlorophenyl cyclopentyl ketone; ochlorophenyl cyclopentyl ketone; (2-Chlorophenyl)-cyclopentyl-methanone; (o-chlorophenyl)cyclopentylketone; o-Chlorphenyl-cyclopentylketon Linear Structure Formula: C12H13ClO Molecular Formula: C12H13ClO Molecular Weight: 208.688 Type of Substance: isocyclic InChI Key: QIJMMRNZBJHXRI-UHFFFAOYSA-N Note:
Cl
O
Substance Label (8) Label References 12
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
1f
Haas, Diana; Hammann, Jeffrey M.; Lutter, Ferdinand H.; Knochel, Paul; Angewandte Chemie - International Edition; vol. 55; nb. 11; (2016); p. 3809 - 3812; Angew. Chem.; vol. 128; (2016); p. 3873 - 3877,5, View in Reaxys
21
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
1
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
22
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
4c
Zhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys
IX
Patent; Parke; Davis and Co.; US3254124; (1966); Chem.Abstr.; vol. 65; nb. 5414g; (1966), View in Reaxys
V
Patent; Stevens; BE634208; (1962); Chem.Abstr.; vol. 61; nb. 5569c; (1964), View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.865
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
Lipinski Number
4
Veber Number
2
Derivative (1) Derivative
References
N-[1-(2-ChloroZhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys phenyl)-1-cyclopentyl-meth-(E)ylidene]-N'-(2,4-dinitro-phenyl)-hydrazine Boiling Point (1) Boiling Point [°C] 94 - 96
Pressure (Boiling Point) [Torr]
References
0.05
Zhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys
Refractive Index (3) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C]
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References
2/4
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1.5448
589
25
Zhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys
1.5452
589
25
Patent; Parke; Davis and Co.; US3254124; (1966); Chem.Abstr.; vol. 65; nb. 5414g; (1966), View in Reaxys
1.5432
589
25
Patent; Stevens; BE634208; (1962); Chem.Abstr.; vol. 61; nb. 5569c; (1964), View in Reaxys
NMR Spectroscopy (1) 1 of 1
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Zhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Comment (IR Spectroscopy)
3070 - 750 cm**(-1)
Zhang, Pang; Li, Lian-chu; Synthetic Communications; vol. 16; nb. 8; (1986); p. 957 - 966, View in Reaxys
Reaxys ID 18644626 View in Reaxys
2/3 CAS Registry Number: 1073255-36-3 Chemical Name: d8-(2-chlorophenyl)-cyclopentyl-methanone Linear Structure Formula: C12H5 (2)H8ClO Molecular Formula: C12H13ClO Molecular Weight: 216.624 InChI Key: QIJMMRNZBJHXRI-WYNDGVHTSA-N Note:
Cl
O
2H
2H 2H
2H
2H 2H
2H
2H
Druglikeness (1) 1 of 1
LogP
3.865
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
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
NMR (300 MHz, CDCl3) δ 7.69-7.26 (m, 4H), 3.55 (s, 1H)
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Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
7.26 - 7.69; 3.55
Kind of signal
m, 4H; s, 1H
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
217 m/z
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys
Reaxys ID 18644633 View in Reaxys
3/3 CAS Registry Number: 1073255-46-5 Chemical Name: d9-(2-chlorophenyl)-cyclopentyl-methanone Linear Structure Formula: C12H4 (2)H9ClO Molecular Formula: C12H13ClO Molecular Weight: 217.616 InChI Key: QIJMMRNZBJHXRI-WHSZNIRESA-N Note:
Cl
O 2H
2H 2H
2H
2H
2H
2H 2H
2H
Substance Label (1) Label References 7
Patent; AMORSA THERAPEUTICS, INC.; NIVOROZHKIN, Alex; LANDRAU, Nelson; (144 pag.); WO2016/73653; (2016); (A1) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.865
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
Lipinski Number
4
Veber Number
2
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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