methyl 4-acetamido-2-hydroxybenzoate

• ChemBase编号: 40838
• 分子式: C10H11NO4
• 平均质量: 209.19864
• 单一同位素质量: 209.06880784
• SMILES: c1(c(cc(NC(=O)C)cc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1O)NC(=O)C
• InChI: InChI=1S/C10H11NO4/c1-6(12)11-7-3-4-8(9(13)5-7)10(14)15-2/h3-5,13H,1-2H3,(H,11,12)
• InChIKey: LCXHOHRQXZMSQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-acetamido-2-hydroxybenzoate
• IUPAC传统名: methyl 4-acetamido-2-hydroxybenzoate
• 别名: Methyl 4-(acetylamino)-2-hydroxybenzenecarboxylate; Methyl 4-(acetylamino)-2-hydroxybenzoate; Methyl 4-acetamidosalicylate; 3-Hydroxy-4-(methoxycarbonyl)acetanilide; Methyl 4-acetamido-2-hydroxybenzoate; 4-(Acetylamino)-2-hydroxy-benzoic Acid Methyl Ester; 4-Acetylaminosalicylic Acid Methyl Ester; Methyl 2-Hydroxy-4-(acetylamino)benzoate; Methyl 4-(Acetylamino)salicylate; Methyl 4-Acetamido-2-hydroxybenzoate

登记号

• CAS号: 4093-28-1
• MDL号: MFCD00458326
• PubChem SID: 162045601
• PubChem CID: 77719

理论计算性质

• Acid pKa: 9.407305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5608145
• LogD (pH = 7.4): 1.5566529
• Log P: 1.5608678
• 摩尔折射率: 54.9272 cm^3
• 极化性: 20.298733 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Light Brown Solid
• 熔点: 142-146°C; 146 - 147 °C; 146-147°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%

详细说明

Toronto Research Chemicals - M275280

Reagent used in the synthesis of Mosapride.

参考文献

• Kakigami, T., et al.: Chem. Pharm. Bull., 46, 42 (1998)
• Zhang, J., et al.: Bioorg. Med. Chem., 16, 3839 (1998)