Basic information
- CAS
66208-11-5- Standard SMILES
Cc1cccc(O[C@H]2CCNC[C@H]2O)c1C- InChIKey
ZHFIAFNZGWCLHU-YPMHNXCESA-N- Molecular formula
- C13H19NO2
- Average molar mass
- 221.29 g/mol
- Monoisotopic mass
- 221.14157885
Overview
RN given is for cis isomer
Names & identifiers
- Preferred name
- Ifoxetine
- IUPAC
- (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol
- English name
- Ifoxetine
- Molecular formula
- C13H19NO2
- Molecular weight
- 221.3
Names & synonyms
IfoxetineIfoxetinaIfoxetinum66208-11-5LHH887104BDTXSID10216397RefChem:147736DTXCID10138888Ifoxetine [INN](3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-olIfoxetinum [INN-Latin]Ifoxetina [INN-Spanish]
Show more names
3-Piperidinol, 4-(2,3-dimethylphenoxy)-, (3R,4S)-rel-
UNII-LHH887104BIFOXETINE [MART.]SCHEMBL119624ZHFIAFNZGWCLHU-YPMHNXCESA-NNS00127199(+-)-cis-4-(2,3-Xylyloxy)-3-piperidinol(+/-)-cis-4-(2,3-xylyloxy)-3-piperidinolcis-4-(2,3-dimethylphenoxy)-3-hydroxypiperidine
Database identifiers
- CAS
66208-11-5- PubChem CID
- 71971
- DTXSID
DTXSID10216397- ChEMBL
CHEMBL2218865- UNII
- LHH887104B
- Nikkaji
- J3.052.528K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Boiling point
- 377.026 · 377.026±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.098 · 1.098±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.2 · 14.200±0.40(predicted)
- FDA UNII
- 887104 B · LHH887104B
Chemistry & industry
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
2 records
Compound notes
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