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

• ChemBase编号: 157615
• 分子式: C14H11F3N2O3
• 平均质量: 312.2439496
• 单一同位素质量: 312.07217688
• SMILES: Cc1c(cccc1Nc1c(cc(cn1)O)C(=O)O)C(F)(F)F
• 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-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• IUPAC传统名: 5-hydroxy-2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• 别名: 5-Hydroxy-2-(2-methyl-3-trifluoromethylanilino)nicotinic acid; 5-Hydroxy-2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}-3-pyridinecarboxylic acid; 5-Hydroxyflunixin; 5-Hydroxy-2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid; 5-Hydroxy Flunixin (Contain 5% Flunixin)

登记号

• CAS号: 75369-61-8
• MDL号: MFCD18252567
• Beilstein号: 9575875
• PubChem SID: 162251752
• PubChem CID: 12978215

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: 26.144283 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: DMSO
• 外观: Orange Solid
• 熔点: >265°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H11F3N2O3

详细说明

Sigma Aldrich - 32463

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H942420

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).