ethyl 2-oxo(1-13C)propanoate

• ChemBase编号: 177234
• 分子式: C5H8O3
• 平均质量: 117.10787484
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxo(1-^1^3C)propanoate
• IUPAC传统名: ethyl 2-oxo(1-^1^3C)propanoate
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 16.90274
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.80190927
• LogD (pH = 7.4): 0.80190927
• Log P: 0.80190927
• 摩尔折射率: 27.5074 cm^3
• 极化性: 10.856309 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P998917

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

参考文献

• 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)