(1-benzylpyrrolidin-2-yl)methanol

• ChemBase ID: 58978
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(Cc2ccccc2)C(CO)CCC1
• Canonical SMILES: OCC1CCCN1Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2
• InChIKey: ZAIQBJPTOXDDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzylpyrrolidin-2-yl)methanol
• IUPAC Traditional name: (1-benzylpyrrolidin-2-yl)methanol
• Synonyms: (1-Benzylpyrrolidin-2-yl)methanol

Database IDs

• CAS Number: 53912-80-4
• MDL Number: MFCD00183619
• PubChem SID: 162063741
• PubChem CID: 562951

CALCULATED PROPERTIES

• Acid pKa: 15.11204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6743542
• LogD (pH = 7.4): -0.3316241
• Log P: 1.6901051
• Molar Refractivity: 58.1042 cm^3
• Polarizability: 22.808998 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false