(1R)-1-phenyl-2-[(2S)-pyrrolidin-2-yl]ethan-1-ol

• ChemBase ID: 237205
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C([C@H](c1ccccc1)O)[C@H]1NCCC1
• Canonical SMILES: O[C@@H](c1ccccc1)C[C@@H]1CCCN1
• InChI: InChI=1S/C12H17NO/c14-12(9-11-7-4-8-13-11)10-5-2-1-3-6-10/h1-3,5-6,11-14H,4,7-9H2/t11-,12+/m0/s1
• InChIKey: VSDZLESKQMMKLT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-phenyl-2-[(2S)-pyrrolidin-2-yl]ethan-1-ol
• IUPAC Traditional name: (1R)-1-phenyl-2-[(2S)-pyrrolidin-2-yl]ethanol
• Synonyms: (1R)-1-phenyl-2-[(2S)-pyrrolidin-2-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD22369909
• PubChem SID: 164293115
• PubChem CID: 14314271

CALCULATED PROPERTIES

• Acid pKa: 14.434756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.810432
• LogD (pH = 7.4): -1.5402993
• Log P: 1.426784
• Molar Refractivity: 57.3451 cm^3
• Polarizability: 22.806719 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%