sodium 2-oxo(1,2,3,4-13C4,3,3-2H2)butanoate

• ChemBase ID: 172050
• Molecular Formular: C4H5NaO3
• Molecular Mass: 128.04108935
• Monoisotopic Mass: 128.02705765
• SMILES: [13CH3][13CH2][13C](=O)[13C](=O)[O-].[Na+]
• Canonical SMILES: [O-][13C](=O)[13C](=O)[13CH2][13CH3].[Na+]
• InChI: InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1/i1+1,2+1,3+1,4+1
• InChIKey: SUAMAHKUSIHRMR-UJNKEPEOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo(1,2,3,4-^1^3C₄,3,3-^2H₂)butanoate
• IUPAC Traditional name: sodium 2-oxo(1,2,3,4-^1^3C₄,3,3-^2H₂)butanoate
• Synonyms: 2-Oxobutanoic Acid-13C4,d2 Sodium Salt; 2-Oxobutyric Acid-13C4,d2 Sodium Salt; Sodium 2-Oxobutyrate-13C4,d2; Sodium α-Ketobutyrate-13C4,d2; α-Ketobutyric Acid-13C4,d2 Sodium Salt

Database IDs

• PubChem SID: 164227960
• PubChem CID: 46782008

CALCULATED PROPERTIES

• Acid pKa: 3.1869864
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5231314
• LogD (pH = 7.4): -2.6813002
• Log P: 0.7664098
• Molar Refractivity: 33.4537 cm^3
• Polarizability: 8.698996 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - K175303

A labelled substrate for the determination of lactate dehydrogenase isoenzymes.

REFERENCES

• Hegeman, G., et al.: J. Bacteriol., 91, 1155 (1966)
• Dobritzsch, D., et al.: J. Biol. Chem., 273, 20196 (1966)
• Chang, A., et al.: Biochem. J., 339, 255 (1966)