2,5-dioxopyrrolidin-1-yl (2H3)acetate

• ChemBase ID: 135781
• 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 (^2H₃)acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (^2H₃)acetate
• Synonyms: Acetic-d3 acid, 2,5-dioxopyrrolidin-1-yl ester; N-Acetoxy-d3-succinimide; 乙酸-d3, 2,5-二氧代吡咯烷-1-基酯; N-乙酰氧基-d3-琥珀酰亚胺

Database IDs

• CAS Number: 372942-43-3
• MDL Number: MFCD08702907
• PubChem SID: 162230053
• PubChem CID: 60010291

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: 133 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 160.09 by atom % calculation
• Empirical Formula (Hill Notation): C6D3H4NO4

DETAILS

Sigma Aldrich - 633259

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.