5-hydroxy-2-{[2-(2H3)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

• ChemBase编号: 170586
• 分子式: C14H11F3N2O3
• 平均质量: 312.2439496
• 单一同位素质量: 312.07217688
• SMILES: c1c(cc(c(n1)Nc1c(c(ccc1)C(F)(F)F)C)C(=O)O)O
• Canonical SMILES: Oc1cnc(c(c1)C(=O)O)Nc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22)
• InChIKey: JSXNJGKWSWRIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-{[2-(^2H₃)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• IUPAC传统名: 5-hydroxy-2-{[2-(^2H₃)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• 别名: 5-Hydroxy-2-[[2-methyl-d3-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid; 5-Hydroxy Flunixin-d3

登记号

• PubChem SID: 164226496
• PubChem CID: 46781809

理论计算性质

• Acid pKa: 2.7695963
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9705424
• LogD (pH = 7.4): 1.5128617
• Log P: 3.9162068
• 摩尔折射率: 72.9528 cm^3
• 极化性: 26.21237 Å^3
• 极化表面积: 82.45 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: DSMO
• 外观: Yellow to Orange Solid
• 熔点: >270°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H942422

The main metabolite of Flunixin.

参考文献

• Odensvik, K., et al.: Am. J. Vet. Res., 56, 489 (1995)
• Ngoh, M.A., et al.: J. Agric. Food Chem., 51, 4701 (2003).