2-oxo(1-13C)butanedioic acid

• ChemBase ID: 136198
• Molecular Formular: C4H4O5
• Molecular Mass: 133.06421484
• Monoisotopic Mass: 133.00922807
• SMILES: C(C(=O)[13C](=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(=O)[13C](=O)O
• InChI: InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/i4+1
• InChIKey: KHPXUQMNIQBQEV-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(1-^1^3C)butanedioic acid
• IUPAC Traditional name: 2-oxo(1-^1^3C)butanedioic acid
• Synonyms: 2-Oxosuccinic acid-1-13C; Oxobutanedioic acid-1-13C; Oxalacetic acid-1-13C; 2-氧代丁二酸-1-13C; 氧代丁二酸-1-13C; 草酰乙酸-1-13C

Database IDs

• CAS Number: 1173023-68-1
• MDL Number: MFCD12546034
• PubChem SID: 162230469
• PubChem CID: 71309663

CALCULATED PROPERTIES

• Acid pKa: 2.4098313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.923712
• LogD (pH = 7.4): -6.9175906
• Log P: -0.041897602
• Molar Refractivity: 24.3338 cm^3
• Polarizability: 9.61056 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 133.05 by atom % calculation
• Linear Formula: HO213CCOCH2CO2H