1-benzoylpyrrolidine-2,5-dione

• ChemBase ID: 295947
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: C(=O)(c1ccccc1)N1C(=O)CCC1=O
• Canonical SMILES: O=C(N1C(=O)CCC1=O)c1ccccc1
• InChI: InChI=1S/C11H9NO3/c13-9-6-7-10(14)12(9)11(15)8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: CLFHABXQJQAYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylpyrrolidine-2,5-dione
• IUPAC Traditional name: 1-benzoylpyrrolidine-2,5-dione
• Synonyms: N-Benzoylsuccinimide; N-苄基丁二酰胺

Database IDs

• CAS Number: 6343-27-7
• MDL Number: MFCD00185021
• PubChem SID: 180681478
• PubChem CID: 232580

CALCULATED PROPERTIES

• Acid pKa: 18.195063
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8493112
• LogD (pH = 7.4): 0.8493112
• Log P: 0.8493112
• Molar Refractivity: 52.5178 cm^3
• Polarizability: 19.982061 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%