3-(2,2-dimethylpropanamido)-2-methoxypyridine-4-carboxylic acid

• ChemBase编号: 33016
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: c1cnc(c(c1C(=O)O)NC(=O)C(C)(C)C)OC
• Canonical SMILES: COc1nccc(c1NC(=O)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)11(17)14-8-7(10(15)16)5-6-13-9(8)18-4/h5-6H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: JRSXXSCWNLJULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylpropanamido)-2-methoxypyridine-4-carboxylic acid
• IUPAC传统名: 3-(2,2-dimethylpropanamido)-2-methoxypyridine-4-carboxylic acid
• 别名: 2-Methoxy-3-pivalamidoisonicotinic acid; 2-Methoxy-3-pivalamidoisonicotinic acid

登记号

• MDL号: MFCD12026766
• PubChem SID: 160996323
• PubChem CID: 46736882

理论计算性质

• Acid pKa: 3.7791257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8145131
• LogD (pH = 7.4): -0.73484164
• Log P: 2.5371892
• 摩尔折射率: 66.4994 cm^3
• 极化性: 24.765001 Å^3
• 极化表面积: 88.52 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): C12H16N2O4

详细说明

Sigma Aldrich - ADE000628

Other Notes
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