5-[5-chloro-3-(4-methanesulfonylphenyl)pyridin-2-yl]-2-methylpyridin-1-ium-1-olate

• ChemBase编号: 168821
• 分子式: C18H15ClN2O3S
• 平均质量: 374.8413
• 单一同位素质量: 374.04919103
• SMILES: c1cc(ccc1c1c(ncc(c1)Cl)c1ccc([n+](c1)[O-])C)S(=O)(=O)C
• Canonical SMILES: Clc1cnc(c(c1)c1ccc(cc1)S(=O)(=O)C)c1ccc([n+](c1)[O-])C
• InChI: InChI=1S/C18H15ClN2O3S/c1-12-3-4-14(11-21(12)22)18-17(9-15(19)10-20-18)13-5-7-16(8-6-13)25(2,23)24/h3-11H,1-2H3
• InChIKey: KMLFAHIIJSUUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-chloro-3-(4-methanesulfonylphenyl)pyridin-2-yl]-2-methylpyridin-1-ium-1-olate
• IUPAC传统名: 5-[5-chloro-3-(4-methanesulfonylphenyl)pyridin-2-yl]-2-methylpyridin-1-ium-1-olate
• 别名: 5-Chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine 1'-Oxide; Etoricoxib N1'-Oxide

登记号

• CAS号: 325855-74-1
• PubChem SID: 162262953
• PubChem CID: 44266508

理论计算性质

• Acid pKa: 19.69309
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1194322
• LogD (pH = 7.4): 2.1195452
• Log P: 2.1195467
• 摩尔折射率: 99.2607 cm^3
• 极化性: 40.514267 Å^3
• 极化表面积: 72.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E934115

Etoricoxib N1’-Oxide is an impurity of Etoricoxib (E934100).

参考文献

• Friesen, R., et al.: Bioorg. Med. Lett., 8, 2777 (1998)
• Botting, J., et al.: Drugs of Today, 35, 225 (19990, Talley, J., et al.: J. Med. Chem., 43, 775 (1998)