2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid

• ChemBase编号: 4372
• 分子式: C15H14ClNO3
• 平均质量: 291.72956
• 单一同位素质量: 291.06622099
• SMILES: Clc1ccc(C(=O)c2n(c(cc2C)CC(=O)O)C)cc1
• Canonical SMILES: OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
• InChIKey: ZXVNMYWKKDOREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid
• IUPAC传统名: [5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid
• 别名: 5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid; Zomepirac sodium; Zomepiracum [inn-latin]; Zomepirac

登记号

• CAS号: 33369-31-2
• PubChem SID: 46504549; 160967804
• PubChem CID: 5733

理论计算性质

JChem

• Acid pKa: 3.8570757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6842828
• LogD (pH = 7.4): 0.096137345
• Log P: 3.3313756
• 摩尔折射率: 77.1976 cm^3
• 极化性: 29.303864 Å^3
• 极化表面积: 59.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -4.05
• 溶解度: 2.60e-02 g/l

详细说明

DrugBank - DB04828

• Drug Groups: withdrawn
• Description: Zomepirac, formerly marketed as Zomax tablets, was associated with fatal and near-fatal anaphylactoid reactions. The manufacturer voluntarily removed Zomax tablets from the Canadian, US, and UK markets in March 1983.
• Indication: Zomepirac was indicated for the management of mild to severe pain.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia