[2-(pyrrolidin-1-ylmethyl)phenyl]methanol

• ChemBase ID: 21843
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(Cc2c(CO)cccc2)CCCC1
• Canonical SMILES: OCc1ccccc1CN1CCCC1
• InChI: InChI=1S/C12H17NO/c14-10-12-6-2-1-5-11(12)9-13-7-3-4-8-13/h1-2,5-6,14H,3-4,7-10H2
• InChIKey: PFXHKECPFIBDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-ylmethyl)phenyl]methanol
• IUPAC Traditional name: [2-(pyrrolidin-1-ylmethyl)phenyl]methanol
• Synonyms: [2-(pyrrolidin-1-ylmethyl)phenyl]methanol; [2-(1-Pyrrolidinylmethyl)phenyl]methanol

Database IDs

• CAS Number: 91271-58-8
• MDL Number: MFCD03109885
• PubChem SID: 160985150
• PubChem CID: 300502

CALCULATED PROPERTIES

• Acid pKa: 14.9461355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.682709
• LogD (pH = 7.4): -0.12472065
• Log P: 1.5530903
• Molar Refractivity: 58.9576 cm^3
• Polarizability: 22.802132 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