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

• ChemBase ID: 101370
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1(Cc2cc(CO)ccc2)CCCC1
• Canonical SMILES: OCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C12H17NO/c14-10-12-5-3-4-11(8-12)9-13-6-1-2-7-13/h3-5,8,14H,1-2,6-7,9-10H2
• InChIKey: YMFREPVLJDRBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidin-1-ylmethyl)phenyl]methanol
• IUPAC Traditional name: [3-(pyrrolidin-1-ylmethyl)phenyl]methanol
• Synonyms: [3-(pyrrolidin-1-ylmethyl)phenyl]methanol

Database IDs

• CAS Number: 91271-59-9
• MDL Number: MFCD08690300
• PubChem SID: 162088226
• PubChem CID: 16495038

CALCULATED PROPERTIES

• Acid pKa: 14.988763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7082562
• LogD (pH = 7.4): -0.18062942
• Log P: 1.5530903
• Molar Refractivity: 58.9576 cm^3
• Polarizability: 22.802128 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%