N-(3-hydroxy-2-iodopyridin-4-yl)acetamide

• ChemBase编号: 44888
• 分子式: C7H7IN2O2
• 平均质量: 278.04715
• 单一同位素质量: 277.95522547
• SMILES: c1cnc(c(c1NC(=O)C)O)I
• Canonical SMILES: CC(=O)Nc1ccnc(c1O)I
• InChI: InChI=1S/C7H7IN2O2/c1-4(11)10-5-2-3-9-7(8)6(5)12/h2-3,12H,1H3,(H,9,10,11)
• InChIKey: PMSJKNNYTXMFHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1186310-97-3
• MDL号: MFCD12922745
• PubChem SID: 162049651
• PubChem CID: 46737868

理论计算性质

• Acid pKa: 6.9015894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63428134
• LogD (pH = 7.4): 0.06398182
• Log P: 0.65125054
• 摩尔折射率: 53.8156 cm^3
• 极化性: 20.406513 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 1
• 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H7IN2O2

详细说明

Sigma Aldrich - ADE000680

Other Notes
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