2,5-dioxopyrrolidin-1-yl (1,2,3-13C3)propanoate

• ChemBase ID: 135784
• Molecular Formular: C7H9NO4
• Molecular Mass: 174.12862451
• Monoisotopic Mass: 174.06322229
• SMILES: [13CH3][13CH2][13C](=O)ON1C(=O)CCC1=O
• Canonical SMILES: [13CH3][13CH2][13C](=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/i1+1,2+1,7+1
• InChIKey: AASBXERNXVFUEJ-BTCZPRMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (1,2,3-^1^3C₃)propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (1,2,3-^1^3C₃)propanoate
• Synonyms: N-Propionyl-13C3-oxysuccinimide; N-丙酰基-13C3-氧琥珀酰亚胺

Database IDs

• CAS Number: 862415-66-5
• MDL Number: MFCD08702910
• PubChem SID: 162230056
• PubChem CID: 71309421

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+3

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• 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: 99 atom % 13C
• Mol. Weight: mol wt 174.11 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C4H9NO4

DETAILS

Sigma Aldrich - 633607

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.