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142761-12-4 molecular structure
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4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

ChemBase ID: 166613
Molecular Formular: C16H25NO2
Molecular Mass: 263.3752
Monoisotopic Mass: 263.18852905
SMILES and InChIs

SMILES:
c1cc(ccc1[C@H](C1(CCCCC1)O)CN(C)C)O
Canonical SMILES:
CN(C[C@@H](C1(O)CCCCC1)c1ccc(cc1)O)C
InChI:
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/t15-/m1/s1
InChIKey:
KYYIDSXMWOZKMP-OAHLLOKOSA-N

Cite this record

CBID:166613 http://www.chembase.cn/molecule-166613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
IUPAC Traditional name
4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol
Synonyms
(S)-(+)-4-[2-(Dimethylamino)-1-(1-hydroxycyclo-hexyl)ethyl]phenol
S-(+)-O-Desmethyl Venlafaxine
CAS Number
142761-12-4
PubChem SID
162260746
PubChem CID
9816723

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D296510 external link Add to cart
PubChem 9816723 external link
Data Source Data ID Price
TRC
D296510 external link Add to cart Please log in.
Data Source Data ID
PubChem 9816723 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.111714  H Acceptors
H Donor LogD (pH = 5.5) -0.5600763 
LogD (pH = 7.4) 1.0721254  Log P 2.2934265 
Molar Refractivity 78.5419 cm3 Polarizability 30.689209 Å3
Polar Surface Area 43.7 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
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
235-237°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D296510 external link
A metabolite of Venlafaxine, a selective serotonin noradrenaline reuptake inhibitor. Used as an antidepressant.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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