2,5-dioxopyrrolidin-1-yl (2,3,4,5,6-13C5)pyridine-3-carboxylate

• ChemBase ID: 134709
• Molecular Formular: C10H8N2O4
• Molecular Mass: 226.13744903
• Monoisotopic Mass: 226.06853577
• SMILES: [13cH]1[13cH][13c]([13cH]n[13cH]1)[13C](=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1O[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
• InChI: InChI=1S/C10H8N2O4/c13-8-3-4-9(14)12(8)16-10(15)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2/i1+1,2+1,5+1,6+1,7+1,10+1
• InChIKey: CWBHSNGMXKJGSM-MCDWIBCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2,3,4,5,6-^1^3C₅)pyridine-3-carboxylate
• Synonyms: 1-Nicotinoyloxy-13C6 succinimide; 1-烟酰氧基-13C6 琥珀酰亚胺

Database IDs

• CAS Number: 1173023-69-2
• MDL Number: MFCD09842628
• PubChem SID: 162228985
• PubChem CID: 71308877

CALCULATED PROPERTIES

• Acid pKa: 17.69698
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.018963965
• LogD (pH = 7.4): -0.01727984
• Log P: -0.017258314
• Molar Refractivity: 51.7111 cm^3
• Polarizability: 20.06493 Å^3
• Polar Surface Area: 76.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 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 226.08 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C4H8N2O4

DETAILS

Sigma Aldrich - 593303

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.