(3R)-4-(dimethylamino)-3-hydroxybutanoic acid

• ChemBase编号: 175586
• 分子式: C6H13NO3
• 平均质量: 147.17232
• 单一同位素质量: 147.08954328
• SMILES: C([C@H](CN(C)C)O)C(=O)O
• Canonical SMILES: CN(C[C@@H](CC(=O)O)O)C
• InChI: InChI=1S/C6H13NO3/c1-7(2)4-5(8)3-6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m1/s1
• InChIKey: NXDDNODAJKZARA-RXMQYKEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-4-(dimethylamino)-3-hydroxybutanoic acid
• IUPAC传统名: (3R)-4-(dimethylamino)-3-hydroxybutanoic acid
• 别名: (R)-4-(Dimethylamino)-3-hydroxybutanoic Acid; L-4-(Dimethylamino)-3-hydroxybutyric Acid; (-)-Norcarnitine; L-Norcarnitine

登记号

• CAS号: 2921-13-3
• PubChem SID: 164231496
• PubChem CID: 3081992

理论计算性质

• Acid pKa: 4.3240333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4765277
• LogD (pH = 7.4): -3.458279
• Log P: -3.4559216
• 摩尔折射率: 36.7346 cm^3
• 极化性: 14.5027485 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - N661420

L-Norcarnitine is a butyric acid derivative used in the preparation of L-Carnitine (C184110).

参考文献

• Jain, R.P. et al.: Tetrahed. Lett., 42, 4437 (2001)