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220548-73-2 molecular structure
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[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol

ChemBase ID: 166031
Molecular Formular: C12H16FNO
Molecular Mass: 209.2599432
Monoisotopic Mass: 209.12159236
SMILES and InChIs

SMILES:
C1NC[C@H]([C@@H](C1)c1ccc(cc1)F)CO
Canonical SMILES:
OC[C@@H]1CNCC[C@H]1c1ccc(cc1)F
InChI:
InChI=1S/C12H16FNO/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15/h1-4,10,12,14-15H,5-8H2/t10-,12-/m0/s1
InChIKey:
IBOPBHBOBJYXTD-JQWIXIFHSA-N

Cite this record

CBID:166031 http://www.chembase.cn/molecule-166031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol
IUPAC Traditional name
[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanol
Synonyms
(3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol Hydrochloride
(3S-trans)-4-(4-Fluorophenyl)-3-piperidinemethanol Hydrochloride
(3S,4R)-(-)-4-(4-Fluorophenyl)-3-piperidinemethanol Hydrochloride
(3S,4R)-4-(4-Fluorophenyl)piperidine-3-methanol Hydrochloride
N-Desmethyl Paroxol Hydrochloride
((3S,4R)-4-(4-Fluorophenyl)piperidin-3-yl)methanol
CAS Number
220548-73-2
125224-43-3
PubChem SID
162260164
PubChem CID
9855829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9855829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4119215  H Acceptors
H Donor LogD (pH = 5.5) -2.0033772 
LogD (pH = 7.4) -1.0429853  Log P 1.1908636 
Molar Refractivity 57.9969 cm3 Polarizability 22.370007 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
235-237°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D282180 external link
N-Desmethyl Paroxol is a metabolite of Paroxetine (P205750), also an intermediate for the production of the antidepressant Paroxetine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sugi, K., et al.: Chem. Pharm. Bull., 48, 529 (2000)
  • • Flores, J., et al.: Electrophor., 25, 1394 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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