1-hydroxy-3-(2-methoxyphenoxy)propan-2-yl carbamate

• ChemBase编号: 166167
• 分子式: C11H15NO5
• 平均质量: 241.2405
• 单一同位素质量: 241.09502259
• SMILES: c1(ccccc1OCC(CO)OC(=O)N)OC
• Canonical SMILES: OCC(OC(=O)N)COc1ccccc1OC
• InChI: InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-7-8(6-13)17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
• InChIKey: SGJBZNIRQFJMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-3-(2-methoxyphenoxy)propan-2-yl carbamate
• IUPAC传统名: 1-hydroxy-3-(2-methoxyphenoxy)propan-2-yl carbamate
• 别名: 3-(2-Methoxyphenoxy)-1,2-propanediol 2-Carbamate; 1-(Hydroxymethyl)-2-(o-methoxyphenoxy)carbamic Acid Ethyl Ester; 1-Descarbamoyl-2-carbamoyl Methocarbamol

登记号

• CAS号: 10488-39-8
• PubChem SID: 162260300
• PubChem CID: 46889921

理论计算性质

• Acid pKa: 14.413806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44504622
• LogD (pH = 7.4): 0.4450462
• Log P: 0.44504622
• 摩尔折射率: 59.0674 cm^3
• 极化性: 23.495787 Å^3
• 极化表面积: 91.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288890

An impurity of the muscle relaxant Methocarbamol (M225950) with lysosomal acid lipase inhibitory effects.

参考文献

• Topliss, J., et al.: J. Med. Chem., 22, 1238 (1979)
• Rosenbaum, A.I. et al.: J. Med. Chem., 52, 5281 (1979)