4-[(2H3)methylamino]butanoic acid

• ChemBase编号: 173256
• 分子式: C5H11NO2
• 平均质量: 117.14634
• 单一同位素质量: 117.0789786
• SMILES: N(CCCC(=O)O)C
• Canonical SMILES: CNCCCC(=O)O
• InChI: InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
• InChIKey: AOKCDAVWJLOAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(^2H₃)methylamino]butanoic acid
• IUPAC传统名: 4-[(^2H₃)methylamino]butanoic acid
• 别名: 4-(Methylamino)butanoic Acid-d3; N-Methyl-GABA-d3; N-Methyl-γ-aminobutyric Acid-d3; 4-(Methylamino)butyric Acid-d3; N-Methyl-4-aminobutyric Acid-d3

登记号

• CAS号: 1215511-11-7
• PubChem SID: 164229166
• PubChem CID: 46782184

理论计算性质

• Acid pKa: 4.616822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7044506
• LogD (pH = 7.4): -2.6614072
• Log P: -2.6616933
• 摩尔折射率: 30.2324 cm^3
• 极化性: 12.004493 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO (hot); Water
• 外观: White Solid
• 熔点: 145-148°C

安全信息

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

详细说明

Toronto Research Chemicals - M285747

A labelled GABA derivative and hydrolysis product of the industrial solvent, N-methyl-2-pyrrolidinone. Biologically it is a product of nicotine catabolism in bacteria and inhibits L-Carnitine from undergoing β-oxidation in mammals. It is commonly found i

参考文献

• Wells, D., et al.: J. App. Toxicol., 8, 135 (1988)
• Virmani, M., et al.: Pharmacol. Res., 33, 19 (1988)
• Chiribau, C., et al.: J. Bacteriol., 187, 3062 (1988)