2-fluoro-3-oxopropanoic acid

• ChemBase编号: 169140
• 分子式: C3H3FO3
• 平均质量: 106.0525232
• 单一同位素质量: 106.00662218
• SMILES: C(F)(C(=O)O)C=O
• Canonical SMILES: O=CC(C(=O)O)F
• InChI: InChI=1S/C3H3FO3/c4-2(1-5)3(6)7/h1-2H,(H,6,7)
• InChIKey: UJZAWQINJHZMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-3-oxopropanoic acid
• IUPAC传统名: 2-fluoro-3-oxopropanoic acid
• 别名: 2-Fluoro-3-oxopropanoic Acid; Fluoromalonaldehydic Acid

登记号

• CAS号: 58629-87-1
• PubChem SID: 162263272
• PubChem CID: 14050991

理论计算性质

• Acid pKa: 2.8567781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.904952
• LogD (pH = 7.4): -3.803155
• Log P: -0.31380022
• 摩尔折射率: 17.7085 cm^3
• 极化性: 7.000411 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F592600

A degradation product of 2,2'-Anhydro-1-β-D-arabinofuranosyl-5-fluorocytosine and 1-β-D-Arabinofuranosyl-5-fluorocytosine in rats. Fluoromalonaldehydic acid would be oxidized in vivo to fluoromalonic acid and utimately to fluoroacetate, compounds known to

参考文献

• Chou, T.-C., et al.: Cancer Treat. Reports, 61, 617 (1977)