sodium 2-oxo(3-13C,2H3)propanoate

• ChemBase ID: 177233
• Molecular Formular: C3H3NaO3
• Molecular Mass: 111.03654484
• Monoisotopic Mass: 111.00134308
• SMILES: C(=O)(C(=O)[O-])[13CH3].[Na+]
• Canonical SMILES: [13CH3]C(=O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i1+1
• InChIKey: DAEPDZWVDSPTHF-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo(3-^1^3C,^2H₃)propanoate
• IUPAC Traditional name: sodium 2-oxo(3-^1^3C,^2H₃)propanoate
• Synonyms: 2-Oxopropanoic Acid-13C,d3 Sodium Salt; Sodium Pyruvate-13C,d3; Sodium α-Ketopropionate-13C,d3; Pyruvic Acid-13C,d3 Sodium Salt

Database IDs

• CAS Number: 1215831-74-5
• PubChem SID: 164233143
• PubChem CID: 71751909

CALCULATED PROPERTIES

• Acid pKa: 2.9301233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4600048
• LogD (pH = 7.4): -3.4164543
• Log P: 0.06587395
• Molar Refractivity: 28.8268 cm^3
• Polarizability: 6.905475 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P998902

Labelled Pyruvic acid (P998900). Intermediate in sugar metabolism and in enzymatic carbohydrate degradation (alcoholic fermentation) where it is converted to acetaldehyde and CO2 by carboxylase. In muscle, Pyruvic acid (derived from glycogen) is reduced t

REFERENCES

• Wenzel, A., et al.: J. Neurosci., 21, 53 (2001)
• Martinez., et al.: Development, 6, 851 (2001)
• Nakayama, K., et al.: J. Biochem., 146, 757 (2001)
• Tanaka, T., et al.: J. Pharmacol. Sci., 109, 24 (2001)