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93413-46-8 molecular structure
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1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

ChemBase ID: 179478
Molecular Formular: C17H27NO2
Molecular Mass: 277.40178
Monoisotopic Mass: 277.20417911
SMILES and InChIs

SMILES:
c1cc(ccc1[C@@H](C1(CCCCC1)O)CN(C)C)OC
Canonical SMILES:
COc1ccc(cc1)[C@@H](C1(O)CCCCC1)CN(C)C
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-/m0/s1
InChIKey:
PNVNVHUZROJLTJ-INIZCTEOSA-N

Cite this record

CBID:179478 http://www.chembase.cn/molecule-179478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1R)-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
IUPAC Traditional name
venlafaxina [inn-spanish]
Synonyms
1-[(1R)-2-(Dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
(+)-Venlafaxine
R-Venlafaxine
CAS Number
93413-46-8
PubChem SID
164235388
PubChem CID
9795623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V120003 external link Add to cart
PubChem 9795623 external link
Data Source Data ID Price
TRC
V120003 external link Add to cart Please log in.
Data Source Data ID
PubChem 9795623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.420212  H Acceptors
H Donor LogD (pH = 5.5) -0.412785 
LogD (pH = 7.4) 1.221672  Log P 2.7385228 
Molar Refractivity 83.0242 cm3 Polarizability 32.606743 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
100-102°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - V120003 external link
A optically active version of Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Used as an antidepressant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jones, G., et al.: J. Mol. Biol., 267, 727 (1997)
  • • Bissantz, C., et al.: J. Med. Chem., 43, 4759 (1997)
  • • Hou, T., et al.: Curr. Pharm. Des., 10, 1011 (1997)
  • • Kellenberger, E., et al.: Proteins, 57, 225 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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