2-(2,2-dimethylpropanamido)-5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 65583
• 分子式: C12H13F3N2O3
• 平均质量: 290.2384296
• 单一同位素质量: 290.08782695
• SMILES: c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c1-11(2,3)10(20)17-8-7(9(18)19)4-6(5-16-8)12(13,14)15/h4-5H,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: JUHGLODVLUZCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 2-Pivalamido-5-(trifluoromethyl)nicotinic acid; 2-Pivalamido-5-(trifluoromethyl)nicotinic acid

登记号

• MDL号: MFCD20487017
• PubChem SID: 162031322
• PubChem CID: 71299093

理论计算性质

• Acid pKa: 3.9190335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9780535
• LogD (pH = 7.4): 0.36516258
• Log P: 3.572709
• 摩尔折射率: 66.0099 cm^3
• 极化性: 23.555393 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C12H13F3N2O3

详细说明

Sigma Aldrich - ADE000198

Other Notes
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