3-phenylpyrrolidin-2-one

• ChemBase ID: 247795
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1(=O)NCCC1c1ccccc1
• Canonical SMILES: O=C1NCCC1c1ccccc1
• InChI: InChI=1S/C10H11NO/c12-10-9(6-7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
• InChIKey: BNWOFLCLCRHUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyrrolidin-2-one
• IUPAC Traditional name: 3-phenylpyrrolidin-2-one
• Synonyms: 3-phenylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD01687225
• PubChem SID: 164303705
• PubChem CID: 201789

CALCULATED PROPERTIES

• Acid pKa: 14.604196
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.097181
• LogD (pH = 7.4): 1.097181
• Log P: 1.097181
• Molar Refractivity: 46.9274 cm^3
• Polarizability: 18.170967 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.585

Product Information

• Purity: 95%