3-phenylpyrrolidine-2,5-dione

• ChemBase ID: 118347
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C1(=O)NC(=O)CC1c1ccccc1
• Canonical SMILES: O=C1NC(=O)CC1c1ccccc1
• InChI: InChI=1S/C10H9NO2/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)
• InChIKey: FVSWNQYFMNGPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-phenylpyrrolidine-2,5-dione
• Synonyms: 3-phenylpyrrolidine-2,5-dione

Database IDs

• CAS Number: 3464-18-4
• MDL Number: MFCD00158656
• PubChem SID: 162103149
• PubChem CID: 568890

CALCULATED PROPERTIES

• Acid pKa: 9.810457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6832977
• LogD (pH = 7.4): 0.6816534
• Log P: 0.6833187
• Molar Refractivity: 46.9509 cm^3
• Polarizability: 18.249437 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Partition Coefficient: 0.737
• Hydrophobicity(logP): 0.386

Product Information

• Purity: 95%; 95+%