Query Query
Results
Date
7 substances in Reaxys
2018-05-28 07h:39m:54s (UTC)
Cl
N
1. Query HO
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.
1/6
2018-05-28 07:46:40
Reaxys ID 1880741 View in Reaxys
1/7 CAS Registry Number: 6740-87-0 Chemical Name: 1-Hydroxy-cyclopentyl-o-chlorphenylketon-Nmethylimin Linear Structure Formula: C13H16ClNO Molecular Formula: C13H16ClNO Molecular Weight: 237.729 Type of Substance: isocyclic InChI Key: FJGPXUPMNZOTLX-UHFFFAOYSA-N Note:
Cl
N
HO
Substance Label (1) Label References XI
Patent; Parke; Davis and Co.; US3254124; (1966); Chem.Abstr.; vol. 65; nb. 5414h; (1966), View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.87
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
32.59
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
62
Patent; Parke; Davis and Co.; US3254124; (1966); Chem.Abstr.; vol. 65; nb. 5414h; (1966), View in Reaxys; Patent; Parke; Davis and Co.; CH454128; (1963); Chem. Zentralbl., View in Reaxys
Reaxys ID 2275852 View in Reaxys
2/7 CAS Registry Number: 6740-87-0 Linear Structure Formula: C13H16ClNO Molecular Formula: C13H16ClNO Molecular Weight: 237.729 Type of Substance: isocyclic InChI Key: FJGPXUPMNZOTLX-QINSGFPZSA-N Note:
Cl
N
HO
Substance Label (1) Label References XVII
Patent; Stevens; BE634208; (1962); Chem.Abstr.; vol. 61; nb. 5569c; (1964), View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.87
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
32.59
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
62
Patent; Stevens; BE634208; (1962); Chem.Abstr.; vol. 61; nb. 5569c; (1964), 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.
2/6
2018-05-28 07:46:40
Reaxys ID 9771043 View in Reaxys
3/7 Linear Structure Formula: C13H16ClNO Molecular Formula: C13H16ClNO Molecular Weight: 237.729 Type of Substance: isocyclic InChI Key: FJGPXUPMNZOTLX-NTCAYCPXSA-N Note:
Cl
N
HO
Substance Label (1) Label References 7a
Brunner, Henri; Kagan, Henri B.; Kreutzer, Georg; Tetrahedron Asymmetry; vol. 14; nb. 15; (2003); p. 2177 - 2187, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.87
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
32.59
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (1) 1 of 1
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 300 scopy) [MHz] Brunner, Henri; Kagan, Henri B.; Kreutzer, Georg; Tetrahedron Asymmetry; vol. 14; nb. 15; (2003); p. 2177 - 2187, View in Reaxys
Reaxys ID 18644625 View in Reaxys H
H
2H
4/7
2
2
Chemical Name: d3-1-[(2-chlorophenyl)-methylimino-methyl]-cyclopentanol Linear Structure Formula: C13H13 (2)H3ClNO Molecular Formula: C13H16ClNO Molecular Weight: 240.705 InChI Key: FJGPXUPMNZOTLX-SAFVBCDDSA-N Note:
Cl
N
HO
Druglikeness (1) 1 of 1
LogP
2.87
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
32.59
Lipinski Number
4
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.
3/6
2018-05-28 07:46:40
Veber Number
2
Reaxys ID 18644646 View in Reaxys
5/7
2H
2H
Chemical Name: d11-1-[(2-chlorophenyl)-methylimino-methyl]-cyclopentanol Linear Structure Formula: C13H5 (2)H11ClNO Molecular Formula: C13H16ClNO Molecular Weight: 248.642 InChI Key: FJGPXUPMNZOTLX-VOFFMTRASA-N Note:
Cl
2H
N
2H
HO 2H
2H
2H 2H
2H 2H
2H
Druglikeness (1) 1 of 1
LogP
2.87
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
32.59
Lipinski Number
4
Veber Number
2
Reaxys ID 18644653 View in Reaxys
2H
6/7
2H
2H
Chemical Name: d3-1-[(2-chlorophenyl)-methylimino-methyl]-cyclopentanol hydrochloride Linear Structure Formula: C13H13 (2)H3ClNO*ClH Molecular Formula: C13H16ClNO*ClH Molecular Weight: 277.166 InChI Key: CKDXSVLVPYBGPG-ANLKSAKGSA-N Note:
Cl
N HCl HO
Druglikeness (1) 1 of 1
LogP
3.382
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
32.59
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (1) 1 of 1
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
d(4)-methanol
Frequency (NMR Spectro- 300 scopy) [MHz]
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.
4/6
2018-05-28 07:46:40
Original Text (NMR Spectroscopy)
1H
Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
7.49 - 7.76; 1.74 - 2.47
Kind of signal
m, 3H; m, 8H
NMR (300 MHz, CD3OD) δ 7.76-7.49 (m, 3H), 2.47-1.74 (m, 8H)
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
241 m/z
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys
Reaxys ID 18644656 View in Reaxys
7/7
2H
2H
Chemical Name: d11-1-[(2-chlorophenyl)-methylimino-methyl]-cyclopentanol hydrochloride Linear Structure Formula: C13H5 (2)H11ClNO*ClH Molecular Formula: C13H16ClNO*ClH Molecular Weight: 285.103 InChI Key: CKDXSVLVPYBGPG-FEJKJNFZSA-N Note:
Cl
2H
N
HCl 2H
HO 2H
2H
2H 2H
2
H 2H
2H
Druglikeness (1) 1 of 1
LogP
3.382
H Bond Donors
1
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
32.59
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (1) 1 of 1
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
d(4)-methanol
Frequency (NMR Spectro- 300 scopy) [MHz] Original Text (NMR Spectroscopy)
1H
Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
7.54 - 7.76
Kind of signal
m, 4H
NMR (300 MHz, CD3OD) δ 7.76-7.54 (m, 4H);
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys Mass Spectrometry (1) Description (Mass Comment (Mass Spectrometry) Spectrometry)
Peak
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.
References
5/6
2018-05-28 07:46:40
LCMS (Liquid chromatography mass spectrometry)
Molecular peak
249 m/z
Patent; AUSPEX PHARMACEUTICALS, INC.; US2008/268071; (2008); (A1) English, View in Reaxys
Medchem (1) 1 of 1
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
Bioassay Details
Effect : |pharmacokinetics Target : liver microsome proteinBioassay : EXAMPLE 4In vitro Liver Microsomal Stability AssayLiver microsomal stability assays were conducted at 1 mg per mL liver microsome protein with a NADPH-generating system (2.2 mM NADPH, 25.6 mM glucose 6-phosphate, 6 units per mL glucose 6-phosphate dehydrogenase and 3.3 mM MgCl2) in a 2% sodium
Substance RN
18644656View in Reaxys
Substance Name
2544050
Qualitative Results
title compound treatment showed that the degradation half-lives were increased by 10-166% as compared to non-isotopically enriched ketamine
Measurement Parameter
qualitative
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.
6/6
2018-05-28 07:46:40