2-bromo-3-methoxypyridin-4-ol

• ChemBase编号: 54474
• 分子式: C6H6BrNO2
• 平均质量: 204.02134
• 单一同位素质量: 202.95819044
• SMILES: c1cnc(c(c1O)OC)Br
• Canonical SMILES: COc1c(O)ccnc1Br
• InChI: InChI=1S/C6H6BrNO2/c1-10-5-4(9)2-3-8-6(5)7/h2-3H,1H3,(H,8,9)
• InChIKey: DOXWIDZUNWGGBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11553123
• PubChem SID: 162059237
• PubChem CID: 49761591

理论计算性质

• Acid pKa: 9.897006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2685907
• LogD (pH = 7.4): 1.2672591
• Log P: 1.2686114
• 摩尔折射率: 40.8102 cm^3
• 极化性: 15.615225 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): C6H6BrNO2

详细说明

Sigma Aldrich - ADE000159

Other Notes
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