2-(trimethylazaniumyl)acetate hydrochloride

• ChemBase编号: 161995
• 分子式: C5H12ClNO2
• 平均质量: 153.60728
• 单一同位素质量: 153.05565631
• SMILES: [O-]C(=O)C[N+](C)(C)C.Cl
• Canonical SMILES: [O-]C(=O)C[N+](C)(C)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
• InChIKey: HOPSCVCBEOCPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trimethylazaniumyl)acetate hydrochloride
• IUPAC传统名: glycine betaine hydrochloride
• 别名: N-(Carboxymethyl)-N,N,N-trimethylammonium Chloride; Pluchine; Acidol; Betaine Hydrochloride

登记号

• CAS号: 590-46-5
• PubChem SID: 162256130
• PubChem CID: 5702209

理论计算性质

• Acid pKa: 2.2595637
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• 摩尔折射率: 52.8234 cm^3
• 极化性: 11.840481 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B325150

Betaine is used as gastric acidifier.

参考文献

• Wilcken, D.E., et al.: N. Engl. J. Med., 309, 448 (1983)