2-methyl-2-(morpholin-4-yl)propanoic acid

• ChemBase编号: 308005
• 分子式: C8H15NO3
• 平均质量: 173.2096
• 单一同位素质量: 173.10519335
• SMILES: C(N1CCOCC1)(C(=O)O)(C)C
• Canonical SMILES: OC(=O)C(N1CCOCC1)(C)C
• InChI: InChI=1S/C8H15NO3/c1-8(2,7(10)11)9-3-5-12-6-4-9/h3-6H2,1-2H3,(H,10,11)
• InChIKey: ZIYBQIQKOLIMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(morpholin-4-yl)propanoic acid
• IUPAC传统名: 2-methyl-2-(morpholin-4-yl)propanoic acid
• 别名: 2-methyl-2-(4-morpholinyl)propanoic acid

登记号

• CAS号: 87439-10-9
• MDL号: MFCD05230906

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9505146
• LogD (pH = 7.4): -2.4198115
• Log P: -1.9454272
• 摩尔折射率: 44.3544 cm^3
• 极化性: 17.513292 Å^3
• 极化表面积: 49.77 Å^2