(carboxymethyl)trimethylazanium

• ChemBase编号: 4035
• 分子式: C5H12NO2+
• 平均质量: 118.15428
• 单一同位素质量: 118.08680363
• SMILES: C[N+](C)(C)CC(=O)O
• Canonical SMILES: OC(=O)C[N+](C)(C)C
• InChI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1
• InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: (carboxymethyl)trimethylazanium
• IUPAC传统名: trimethyl glycine
• 别名: Trimethyl Glycine

登记号

• PubChem SID: 46506049; 160967470
• PubChem CID: 248

理论计算性质

JChem

• Acid pKa: 2.2595637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• 摩尔折射率: 41.9863 cm^3
• 极化性: 11.954945 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.12
• LOG S: -1.94
• 溶解度: 1.75e+00 g/l

详细说明

DrugBank - DB04455

• Drug Groups: experimental
• Description: A naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria, and for gastrointestinal disturbances. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1341)