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

• ChemBase编号: 156976
• 分子式: C14H11F3N2O2
• 平均质量: 296.2445496
• 单一同位素质量: 296.07726226
• SMILES: Cc1c(cccc1Nc1c(cccn1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
• InChIKey: NOOCSNJCXJYGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(^2H₃)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(^2H₃)methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• 别名: 2-[2-甲基-d3-3-(三氟甲基)苯氨基]烟酸; 氟尼克辛-d3; 2-[2-Methyl-d3-3-(trifluoromethyl)phenylamino]nicotinic acid; Flunixin-d3; 2-[[2-(Methyl-d3)-3-(trifluoromethyl)phenyl]amino]-3-pyridinecarboxylic Acid; 2-(2-(Methyl-d3)-3-trifluoromethylanilino)nicotinic Acid; Sch 14714-d3; Flunixin-d3

登记号

• CAS号: 1015856-60-6
• MDL号: MFCD08460515
• PubChem SID: 24860864; 162251113
• PubChem CID: 16212207

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3553996
• LogD (pH = 7.4): 1.985294
• Log P: 3.6344001
• 摩尔折射率: 70.9719 cm^3
• 极化性: 25.5156 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 1.8828834

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 224-226°C
• 质量偏移: M+3

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)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H8D3F3N2O2

详细说明

Sigma Aldrich - 34083

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F455402

Cyclooxigenase inhibitor. Anti-inflammatory; analgesic; antipyretic.

参考文献

• McLellan, R., et al.: Drug Metab. Dispos., 24, 1134 (1996)
• Hannan, P., et al.: Antimicrob. Agents Chemother., 41, 2037 (1996)
• Tasker, S., et al.: J. Microbiol. Methods., 56, 63 (1996)
• Regmi, N., et al.: J. Vet. Pharmacol. Therap., 28, 553 (1996)