2-chloro-3-(2,2-dimethylpropanamido)-6-iodopyridine-4-carboxylic acid

• ChemBase编号: 65588
• 分子式: C11H12ClIN2O3
• 平均质量: 382.58205
• 单一同位素质量: 381.95811793
• SMILES: c1c(nc(c(c1C(=O)O)NC(=O)C(C)(C)C)Cl)I
• Canonical SMILES: Ic1nc(Cl)c(c(c1)C(=O)O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H12ClIN2O3/c1-11(2,3)10(18)15-7-5(9(16)17)4-6(13)14-8(7)12/h4H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: SQTRSSAQBJDIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-(2,2-dimethylpropanamido)-6-iodopyridine-4-carboxylic acid
• IUPAC传统名: 2-chloro-3-(2,2-dimethylpropanamido)-6-iodopyridine-4-carboxylic acid
• 别名: 2-Chloro-6-iodo-3-pivalamidoisonicotinic acid; 2-Chloro-6-iodo-3-pivalamidoisonicotinic acid

登记号

• MDL号: MFCD20487032
• PubChem SID: 162031327
• PubChem CID: 50986332

理论计算性质

• Acid pKa: 3.7687793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1538024
• LogD (pH = 7.4): 0.60968894
• Log P: 3.886157
• 摩尔折射率: 78.6594 cm^3
• 极化性: 29.658092 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): C11H12ClIN2O3

详细说明

Sigma Aldrich - ADE000224

Other Notes
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