5-chloro-4-acetamido-2-(2H5)ethoxybenzoic acid

• ChemBase编号: 159088
• 分子式: C11H12ClNO4
• 平均质量: 257.67028
• 单一同位素质量: 257.04548555
• SMILES: c1(cc(c(cc1C(=O)O)Cl)NC(=O)C)OCC
• Canonical SMILES: CCOc1cc(NC(=O)C)c(cc1C(=O)O)Cl
• InChI: InChI=1S/C11H12ClNO4/c1-3-17-10-5-9(13-6(2)14)8(12)4-7(10)11(15)16/h4-5H,3H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: ICNWZXFWTBMBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-acetamido-2-(^2H₅)ethoxybenzoic acid
• IUPAC传统名: 5-chloro-4-acetamido-2-(^2H₅)ethoxybenzoic acid
• 别名: Methyl 4-acetamido-5-chloro-2-ethoxybenzoate-d5; 4-Acetamido-5-chloro-2-ethoxy-benzoic Acid Methyl Ester-d5

登记号

• PubChem SID: 162253223
• PubChem CID: 71312791

理论计算性质

• Acid pKa: 3.6319952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19276288
• LogD (pH = 7.4): -1.659886
• Log P: 1.6717205
• 摩尔折射率: 64.1938 cm^3
• 极化性: 23.902863 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: CDCl3
• 外观: White Solid

详细说明

Toronto Research Chemicals - A168147

Used in the preparation of selective 5-HT4 receptor agonist.

参考文献

• Yatera, S., et al.: Japan. Pharmacol. Ther., 21, 21 (1993)
• Ruth, M., et al.: Aliment Pharmacol. Ther., 12, 35 (1993)