2,5-dioxopyrrolidin-1-yl (2H5)propanoate

• ChemBase ID: 135797
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: CCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C7H9NO4/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2-4H2,1H3
• InChIKey: AASBXERNXVFUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (^2H₅)propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (^2H₅)propanoate
• Synonyms: N-Propionyloxy-d5-succinimide; N-丙酰氧基-d5-琥珀酰亚胺

Database IDs

• CAS Number: 454452-14-3
• MDL Number: MFCD08702909
• PubChem SID: 162230069
• PubChem CID: 60005114

CALCULATED PROPERTIES

• Acid pKa: 17.709171
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15322448
• LogD (pH = 7.4): -0.15322448
• Log P: -0.15322448
• Molar Refractivity: 37.8244 cm^3
• Polarizability: 15.119162 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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 176.18 by atom % calculation
• Empirical Formula (Hill Notation): C7D5H4NO4

DETAILS

Sigma Aldrich - 633291

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.