2-(2,2-dimethylpropanamido)-5-fluoropyridine-3-carboxylic acid

• ChemBase编号: 51586
• 分子式: C11H13FN2O3
• 平均质量: 240.2309232
• 单一同位素质量: 240.09102051
• SMILES: c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)F
• Canonical SMILES: Fc1cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13FN2O3/c1-11(2,3)10(17)14-8-7(9(15)16)4-6(12)5-13-8/h4-5H,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: YEIHHQAWOHUOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanamido)-5-fluoropyridine-3-carboxylic acid
• IUPAC传统名: 2-(2,2-dimethylpropanamido)-5-fluoropyridine-3-carboxylic acid
• 别名: 5-Fluoro-2-pivalamidonicotinic acid; 5-Fluoro-2-pivalamidonicotinic acid

登记号

• MDL号: MFCD16628223
• PubChem SID: 162056349
• PubChem CID: 49761574

理论计算性质

• Acid pKa: 3.888142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2202003
• LogD (pH = 7.4): -0.38224447
• Log P: 2.8375626
• 摩尔折射率: 60.2526 cm^3
• 极化性: 21.984285 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 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): C11H13FN2O3

详细说明

Sigma Aldrich - ADE000126

Other Notes
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