2-bromo-5-iodo-3-methoxypyridin-4-ol

• ChemBase编号: 54471
• 分子式: C6H5BrINO2
• 平均质量: 329.91787
• 单一同位素质量: 328.85483841
• SMILES: c1(cnc(c(c1O)OC)Br)I
• Canonical SMILES: COc1c(Br)ncc(c1O)I
• InChI: InChI=1S/C6H5BrINO2/c1-11-5-4(10)3(8)2-9-6(5)7/h2H,1H3,(H,9,10)
• InChIKey: GNJNQRZEUIQCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-5-iodo-3-methoxypyridin-4-ol
• IUPAC传统名: 2-bromo-5-iodo-3-methoxypyridin-4-ol
• 别名: 2-Bromo-5-iodo-3-methoxypyridin-4-ol; 2-Bromo-5-iodo-3-methoxypyridin-4-ol

登记号

• MDL号: MFCD17171338
• PubChem SID: 162059234
• PubChem CID: 49761589

理论计算性质

• Acid pKa: 8.828124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1973565
• LogD (pH = 7.4): 2.1820228
• Log P: 2.197556
• 摩尔折射率: 54.1727 cm^3
• 极化性: 21.178413 Å^3
• 极化表面积: 42.35 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): C6H5BrINO2

详细说明

Sigma Aldrich - ADE000157

Other Notes
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