(5-phenylpyrrolidin-3-yl)methanol

• ChemBase ID: 801370
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(O)C1CNC(C1)c1ccccc1
• Canonical SMILES: OCC1CNC(C1)c1ccccc1
• InChI: InChI=1S/C11H15NO/c13-8-9-6-11(12-7-9)10-4-2-1-3-5-10/h1-5,9,11-13H,6-8H2
• InChIKey: QHPYKIZECCDSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenylpyrrolidin-3-yl)methanol
• IUPAC Traditional name: (5-phenylpyrrolidin-3-yl)methanol
• Synonyms: (5-PHENYLPYRROLIDIN-3-YL)METHANOL

CALCULATED PROPERTIES

• Acid pKa: 15.4286175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2635586
• LogD (pH = 7.4): -1.7808504
• Log P: 0.96701014
• Molar Refractivity: 52.8187 cm^3
• Polarizability: 20.962782 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%