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93413-44-6

93413-44-6 | 1-[(1S)-2-(DIMETHYLAMINO)-1-(4-METHOXYPHENYL)ETHYL]CYCLOHEXANOL

CAS No: 93413-44-6 Catalog No: AG006FY4 MDL No:

Product Description

Catalog Number:
AG006FY4
Chemical Name:
1-[(1S)-2-(DIMETHYLAMINO)-1-(4-METHOXYPHENYL)ETHYL]CYCLOHEXANOL
CAS Number:
93413-44-6
Molecular Formula:
C17H27NO2
Molecular Weight:
277.4018
IUPAC Name:
1-[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
InChI:
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/t16-/m1/s1
InChI Key:
PNVNVHUZROJLTJ-MRXNPFEDSA-N
SMILES:
COc1ccc(cc1)[C@H](C1(O)CCCCC1)CN(C)C
UNII:
5FIM3PQD9S

Properties

Complexity:
279  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
277.204g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
277.408g/mol
Monoisotopic Mass:
277.204g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
32.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  

Literature

Title Journal
Field and laboratory studies of the fate and enantiomeric enrichment of venlafaxine and O-desmethylvenlafaxine under aerobic and anaerobic conditions. Chemosphere 20120601
Development and validation of a HPLC-MS/MS method for the determination of venlafaxine enantiomers and application to a pharmacokinetic study in healthy Chinese volunteers. Biomedical chromatography : BMC 20110301
Prediction of genotoxicity of chemical compounds by statistical learning methods. Chemical research in toxicology 20050601
Role of CYP2D6 in the stereoselective disposition of venlafaxine in humans. Pharmacogenetics 20030101
Disposition of venlafaxine enantiomers in rats with hepatic encephalopathy after chronic drug treatment. Chirality 20020505

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