2-hydroxy-4-(trifluoromethyl)(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase编号: 166141
• 分子式: C8H5F3O3
• 平均质量: 212.07463863
• 单一同位素质量: 212.03920771
• SMILES: [13cH]1[13cH][13c]([13cH][13c]([13c]1C(=O)O)O)C(F)(F)F
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13c]([13cH][13c]1O)C(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: XMLFPUBZFSJWCN-IDEBNGHGSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC传统名: 2-hydroxy-4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzoic acid
• 别名: 2-Hydroxy-4-(trifluoromethyl)benzoic Acid-13C6; α,α,α-Trifluoro-2,4-cresotic Acid-13C6; 4-(Trifluoromethyl)salicylic Acid-13C6; 4-Trifluoromethyl-2-hydroxybenzoic Acid-13C6; Desacetyl Triflusal-13C6

登记号

• PubChem SID: 162260274
• PubChem CID: 71315582

理论计算性质

• Acid pKa: 2.7575486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17756708
• LogD (pH = 7.4): -0.6421133
• Log P: 2.8551118
• 摩尔折射率: 41.2688 cm^3
• 极化性: 14.765727 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D288767

The active labelled metabolite of Triflusal; inhibits cardiac hypertrophy in vitro and in vivo by blocking the NF-κB signaling pathway.

参考文献

• Bayon, Y., et al.: Br. J. Pharmacol., 126, 1359 (1999)
• Cabrero, A., et al.: Diabetes, 50, 1883 (1999)
• Cabrero, A., et al.: J. Biol. Chem., 277, 10100 (1999)
• Culebras, A., et al.: Neurology, 62, 1073 (1999)