(3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol

• ChemBase ID: 127794
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O(c1cccc(c1C)C)[C@H]1CCNC[C@H]1O
• Canonical SMILES: O[C@@H]1CNCC[C@@H]1Oc1cccc(c1C)C
• InChI: InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1
• InChIKey: ZHFIAFNZGWCLHU-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol
• IUPAC Traditional name: ifoxetine
• Synonyms: Ifoxetine

Database IDs

• CAS Number: 66208-11-5
• PubChem SID: 162222112
• PubChem CID: 71971
• Chemspider ID: 64977
• Unique Ingredient Identifier: LHH887104B
• Wikipedia Title: Ifoxetine

CALCULATED PROPERTIES

• Acid pKa: 13.820958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.319683
• LogD (pH = 7.4): -0.007651487
• Log P: 1.7958808
• Molar Refractivity: 63.8571 cm^3
• Polarizability: 25.158596 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled