1-(2H3)methylpyridin-1-ium-2-carboxylate

• ChemBase编号: 170002
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: c1cccc([n+]1C)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1cccc[n+]1C
• InChI: InChI=1S/C7H7NO2/c1-8-5-3-2-4-6(8)7(9)10/h2-5H,1H3
• InChIKey: BRTLKRNVNFIOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₃)methylpyridin-1-ium-2-carboxylate
• IUPAC传统名: 1-(^2H₃)methylpyridin-1-ium-2-carboxylate
• 别名: 2-Carboxy-1-methylpyridinium Inner Salt; 2-Pyridinecarboxylic Acid N-Methylbetaine; 2-Pyridinecarboxylic Acid Methoinner Salt; Homarine-d3

登记号

• PubChem SID: 164225912
• PubChem CID: 71748767

理论计算性质

• Acid pKa: 2.034065
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.8395753
• LogD (pH = 7.4): -3.8396773
• Log P: -3.610211
• 摩尔折射率: 48.0273 cm^3
• 极化性: 13.769776 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H458502

Labelled Homarine (H458500). Quaternary ammonium base occurring in tissues of marine animals.

参考文献

• Stein, W., et al.: J. Biol. Chem., 211, 915 (1954)
• Bystedt, J., et al.: J. Sci. Food Agric., 10, 301 (1954)