2-[(2H3)methylamino]ethan-1-ol

• ChemBase编号: 173265
• 分子式: C3H9NO
• 平均质量: 75.10966
• 单一同位素质量: 75.06841391
• SMILES: N(CCO)C
• Canonical SMILES: CNCCO
• InChI: InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
• InChIKey: OPKOKAMJFNKNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(^2H₃)methylamino]ethan-1-ol
• IUPAC传统名: 2-[(^2H₃)methylamino]ethanol
• 别名: (2-Hydroxyethyl)methylamine-d3; N-(Methyl-d3)-2-ethanolamine; Monomethylmonoethanolamine-d3; Methylethanolamine-d3; NSC 62776-d3; 2-((Methyl-d3)amino)ethanol

登记号

• PubChem SID: 164229175
• PubChem CID: 46782185

理论计算性质

• Acid pKa: 15.602797
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -4.0895915
• LogD (pH = 7.4): -3.2372544
• Log P: -0.88298047
• 摩尔折射率: 20.9857 cm^3
• 极化性: 8.402709 Å^3
• 极化表面积: 32.26 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: Dichloromethane; Water
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - M286092

A metabolite of Phosphatidylcholine, also inhibits the production of oxygen radicals during methane production.

参考文献

• Liao, C., et al.: Eur. J. Pharmacol., 566, 103 (2007)
• Ghyczy, M., et al.: Cell. Physiol. Biochem., 21, 251 (2007)