[(3S,4R)-4-methyl-4-phenylpyrrolidin-3-yl]methanol hydrochloride

• ChemBase ID: 37521
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: C1[C@@]([C@@H](CN1)CO)(C)c1ccccc1.Cl
• Canonical SMILES: OC[C@@H]1CNC[C@@]1(C)c1ccccc1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-12(9-13-7-11(12)8-14)10-5-3-2-4-6-10;/h2-6,11,13-14H,7-9H2,1H3;1H/t11-,12-;/m0./s1
• InChIKey: WPSZEJKUHXRYDW-FXMYHANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4R)-4-methyl-4-phenylpyrrolidin-3-yl]methanol hydrochloride
• IUPAC Traditional name: [(3S,4R)-4-methyl-4-phenylpyrrolidin-3-yl]methanol hydrochloride
• Synonyms: [(3S,4R)-4-Methyl-4-phenylpyrrolidin-3-yl]-methanol hydrochloride

Database IDs

• CAS Number: 1217842-07-3
• MDL Number: MFCD12028190
• PubChem SID: 161000828
• PubChem CID: 46737001

CALCULATED PROPERTIES

• Acid pKa: 15.401353
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1748939
• LogD (pH = 7.4): -1.8027248
• Log P: 1.0595475
• Molar Refractivity: 57.5006 cm^3
• Polarizability: 22.730173 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false