N-(3-hydroxy-2-iodopyridin-4-yl)-2,2-dimethylpropanamide

• ChemBase编号: 33009
• 分子式: C10H13IN2O2
• 平均质量: 320.12689
• 单一同位素质量: 320.00217567
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)O)I
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnc(c1O)I
• InChI: InChI=1S/C10H13IN2O2/c1-10(2,3)9(15)13-6-4-5-12-8(11)7(6)14/h4-5,14H,1-3H3,(H,12,13,15)
• InChIKey: YPBLOIHQOGCARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2-iodopyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(3-hydroxy-2-iodopyridin-4-yl)-2,2-dimethylpropanamide
• 别名: N-(3-Hydroxy-2-iodopyridin-4-yl)pivalamide; N-(3-Hydroxy-2-iodopyridin-4-yl)pivalamide

登记号

• MDL号: MFCD12026759
• PubChem SID: 160996316
• PubChem CID: 46736877

理论计算性质

• Acid pKa: 6.8953776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4335957
• LogD (pH = 7.4): 1.8592548
• Log P: 2.450787
• 摩尔折射率: 67.518 cm^3
• 极化性: 25.792776 Å^3
• 极化表面积: 62.22 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): C10H13IN2O2

详细说明

Sigma Aldrich - ADE000621

Other Notes
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