ethyl 2-oxo(1-13C)propanoate

• ChemBase ID: 177234
• Molecular Formular: C5H8O3
• Molecular Mass: 117.10787484
• Monoisotopic Mass: 117.05069895
• SMILES: C(=O)([13C](=O)OCC)C
• Canonical SMILES: CCO[13C](=O)C(=O)C
• InChI: InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i5+1
• InChIKey: XXRCUYVCPSWGCC-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo(1-^1^3C)propanoate
• IUPAC Traditional name: ethyl 2-oxo(1-^1^3C)propanoate
• Synonyms: 2-Oxopropanoic Acid-13C Ethyl Ester; 2-Oxopropionic Acid-13C Ethyl Ester; Ethyl 2-Oxopropanoate-13C; Ethyl 2-Oxopropionate-13C; Ethyl Methylglyoxylate-13C; Ethyl Pyruvate-13C; NSC 48386-13C; Pyruvic Acid-13C Ethyl Ester

Database IDs

• CAS Number: 905440-74-6
• PubChem SID: 164233144
• PubChem CID: 71751911

CALCULATED PROPERTIES

• Acid pKa: 16.90274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80190927
• LogD (pH = 7.4): 0.80190927
• Log P: 0.80190927
• Molar Refractivity: 27.5074 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P998917

Labelled Ethyl pyruvate (EP) (P998915). It has demonstrated neuroprotective effects against acute brain injury through its anti-inflammatory action.

REFERENCES

• Feeney, D., et al.: Brain Res., 211, 67 (1981)
• Scaffidi, P., et al.: Nature, 418, 191 (1981)
• Kim, J., et al.: J. Neurosci. Res., 86, 1125 (1981)