2-oxo(4-13C,2H5)butanoic acid

• ChemBase ID: 176076
• Molecular Formular: C4H6O3
• Molecular Mass: 103.08129484
• Monoisotopic Mass: 103.03504889
• SMILES: C(C(=O)C(=O)O)[13CH3]
• Canonical SMILES: [13CH3]CC(=O)C(=O)O
• InChI: InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/i1+1
• InChIKey: TYEYBOSBBBHJIV-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo(4-^1^3C,^2H₅)butanoic acid
• IUPAC Traditional name: 2-oxo(4-^1^3C,^2H₅)butanoic acid
• Synonyms: 2-Oxobutyric Acid-13C,d5 Sodium; 2-Ketobutanoic Acid-13C,d5 Sodium; 2-Ketobutyric Acid-13C,d5 Sodium; 3-Methylpyruvic Acid-13C,d5- Sodium; Propionylformic Acid-13C,d5; α-Ketobutyric Acid-13C,d5; α-keto-n-Butyric Acid-13C,d5; Sodium 2-Oxobutyrate-13C,d5; Sodium α-Ketobutyrate-13C,d5; 2-Oxobutanoic Acid-13C,d5 Sodium Salt

Database IDs

• PubChem SID: 164231986
• PubChem CID: 71751393

CALCULATED PROPERTIES

• Acid pKa: 3.1869864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5231314
• LogD (pH = 7.4): -2.6813002
• Log P: 0.7664098
• Molar Refractivity: 22.6166 cm^3
• Polarizability: 8.816896 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O869927

Labelled 2-Oxobutanoic Acid. A biochemical precursor of labeled amino acids.

REFERENCES

• Neri, D., et al.: Biochemistry., 28, 7510 (1989)