2-[(2H3)methyldimethylazaniumyl]acetate hydrochloride

• ChemBase编号: 161996
• 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-[(^2H₃)methyldimethylazaniumyl]acetate hydrochloride
• IUPAC传统名: 2-[(^2H₃)methyldimethylammonio]acetate hydrochloride
• 别名: N-(Carboxymethyl)-N,N,N-trimethyl-d3-ammonium Chloride; Pluchine-d3; Acidol-d3; Betaine-d3 Hydrochloride

登记号

• CAS号: 1219349-47-9
• PubChem SID: 162256131
• PubChem CID: 71313947

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

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: 227-228°C (dec)

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - B325152

Has been used as gastric acidifier.

参考文献

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