2-oxo(1-13C)pentanedioic acid

• ChemBase ID: 136193
• Molecular Formular: C5H6O5
• Molecular Mass: 147.09079484
• Monoisotopic Mass: 147.02487813
• SMILES: C(CC(=O)O)C(=O)[13C](=O)O
• Canonical SMILES: OC(=O)CCC(=O)[13C](=O)O
• InChI: InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/i5+1
• InChIKey: KPGXRSRHYNQIFN-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(1-^1^3C)pentanedioic acid
• IUPAC Traditional name: 2-oxo(1-^1^3C)pentanedioic acid
• Synonyms: 2-Ketopentanedioic acid-1-13C; 2-Oxopentanedioic acid-1-13C; 2-Ketoglutaric acid-1-13C; 2-Oxopentanedioic Acid-13C1; 2-Ketoglutaric Acid-13C1; 2-氧化戊二酸-1-13C; 2-酮戊二酸-1-13C; α-酮戊二酸-1-13C

Database IDs

• CAS Number: 108395-15-9
• MDL Number: MFCD12546033
• PubChem SID: 162230464
• PubChem CID: 10419327

CALCULATED PROPERTIES

• Acid pKa: 2.6639607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5082493
• LogD (pH = 7.4): -6.8562856
• Log P: -0.1092633
• Molar Refractivity: 28.883 cm^3
• Polarizability: 11.379348 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 147.08 by atom % calculation
• Linear Formula: HOCOCH2CH2CO13CO2H

DETAILS

Sigma Aldrich - 704334

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.

Toronto Research Chemicals - K191202

Labelled 2-Ketoglutaric Acid is used in enzymic preparation and conversion to radiolabeled isocitric acid

REFERENCES

• Ehrlich, R.S. et al.: Biochemistry, 26, 3461 (1987)