4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonic acid

• ChemBase编号: 179415
• 分子式: C16H13NO4S
• 平均质量: 315.34372
• 单一同位素质量: 315.0565289
• SMILES: c1cc(ccc1c1c(onc1c1ccccc1)C)S(=O)(=O)O
• Canonical SMILES: Cc1onc(c1c1ccc(cc1)S(=O)(=O)O)c1ccccc1
• InChI: InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
• InChIKey: LLWOSCPRJRUVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonic acid
• IUPAC传统名: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonic acid
• 别名: 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonic Acid; Valdecoxib Impurity D; Valdecoxib Sulfonic Acid

登记号

• CAS号: 181696-35-5
• PubChem SID: 164235325
• PubChem CID: 11565904

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: -1.8944519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0221686
• LogD (pH = 7.4): 1.0221616
• Log P: 1.4020989
• 摩尔折射率: 83.1726 cm^3
• 极化性: 34.549706 Å^3
• 极化表面积: 80.4 Å^2

详细说明

Toronto Research Chemicals - V090010

Valdecoxib Sulfonic Acid is a metabolite of the potent and specific inhibitor of cyclooxygenase-2, Valdecoxib (V090000).

参考文献

• Zhang, J.I. et al.: Drug Metab. Dispos., 31, 491 (2003)
• Yuan, J.J. et al.: Drug Metab. Dispos., 30, 1013 (2003)