5-phenylpyrrolidin-2-one

• ChemBase ID: 244797
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N1C(=O)CCC1c1ccccc1
• Canonical SMILES: O=C1CCC(N1)c1ccccc1
• InChI: InChI=1S/C10H11NO/c12-10-7-6-9(11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
• InChIKey: TVESJBDGOZUZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenylpyrrolidin-2-one
• IUPAC Traditional name: 5-phenylpyrrolidin-2-one
• Synonyms: 5-phenylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD01687227
• PubChem SID: 164300707
• PubChem CID: 95672

CALCULATED PROPERTIES

• Acid pKa: 14.437513
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2046309
• LogD (pH = 7.4): 1.2046309
• Log P: 1.2046309
• Molar Refractivity: 46.5407 cm^3
• Polarizability: 18.170025 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.585

Product Information

• Purity: 95%