N-(3-iodo-5-methylpyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 51585
• 分子式: C11H15IN2O
• 平均质量: 318.15407
• 单一同位素质量: 318.02291111
• SMILES: c1(cnc(c(c1)I)NC(=O)C(C)(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)I)NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H15IN2O/c1-7-5-8(12)9(13-6-7)14-10(15)11(2,3)4/h5-6H,1-4H3,(H,13,14,15)
• InChIKey: MXMPHGVEQNSATQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-iodo-5-methylpyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(3-iodo-5-methylpyridin-2-yl)-2,2-dimethylpropanamide
• 别名: N-(3-Iodo-5-methylpyridin-2-yl)pivalamide; N-(3-Iodo-5-methylpyridin-2-yl)pivalamide

登记号

• MDL号: MFCD16628222
• PubChem SID: 162056348
• PubChem CID: 49761573

理论计算性质

• Acid pKa: 11.694715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8283956
• LogD (pH = 7.4): 3.8296068
• Log P: 3.8296435
• 摩尔折射率: 71.1837 cm^3
• 极化性: 26.76038 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 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): C11H15IN2O

详细说明

Sigma Aldrich - ADE000125

Other Notes
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