2,5-dioxopyrrolidin-1-yl prop-2-enoate

• ChemBase ID: 144575
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: C=CC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: C=CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C7H7NO4/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2H,1,3-4H2
• InChIKey: YXMISKNUHHOXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl prop-2-enoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl prop-2-enoate
• Synonyms: N-Acryloxysuccinimide; Acrylic acid N-hydroxysuccinimide ester; N-丙烯酰氧基琥珀酰亚胺; N-羟基琥珀酰亚胺丙烯酸酯

Database IDs

• CAS Number: 38862-24-7
• MDL Number: MFCD00078261
• PubChem SID: 162238787; 24891313
• PubChem CID: 181508

CALCULATED PROPERTIES

• Acid pKa: 17.699274
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13586602
• LogD (pH = 7.4): 0.13586602
• Log P: 0.13586602
• Molar Refractivity: 37.8452 cm^3
• Polarizability: 14.865048 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 36/37/38-40-48/20/22
• Safety Statements: 36
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90%
• Empirical Formula (Hill Notation): C7H7NO4

DETAILS

Sigma Aldrich - A8060

Packaging
1 g in glass bottle