2,5-dioxopyrrolidin-1-yl acetate

• ChemBase ID: 102059
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C6H7NO4/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3
• InChIKey: SIFCHNIAAPMMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl acetate
• Synonyms: ACETIC ACID N-HYDROXYSUCCINIMIDE ESTER

Database IDs

• CAS Number: 14464-29-0
• EC Number: 238-454-9
• PubChem SID: 162088682
• PubChem CID: 84460

CALCULATED PROPERTIES

• Acid pKa: 17.709993
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8537603
• LogD (pH = 7.4): -0.8537603
• Log P: -0.8537603
• Molar Refractivity: 33.1975 cm^3
• Polarizability: 13.315926 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-123°C

Safety Information

• Storage Condition: 0°C, Desiccate