(5-bromo-3-methoxypyridin-2-yl)methanol

• ChemBase编号: 32500
• 分子式: C7H8BrNO2
• 平均质量: 218.04792
• 单一同位素质量: 216.9738405
• SMILES: c1(cnc(c(c1)OC)CO)Br
• Canonical SMILES: COc1cc(Br)cnc1CO
• InChI: InChI=1S/C7H8BrNO2/c1-11-7-2-5(8)3-9-6(7)4-10/h2-3,10H,4H2,1H3
• InChIKey: PMFAMDOUBXZRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-bromo-3-methoxypyridin-2-yl)methanol
• IUPAC传统名: (5-bromo-3-methoxypyridin-2-yl)methanol
• 别名: (5-Bromo-3-methoxypyridin-2-yl)methanol; (5-Bromo-3-methoxypyridin-2-yl)methanol

登记号

• CAS号: 1087659-32-2
• MDL号: MFCD11857646
• PubChem SID: 160995807
• PubChem CID: 45361767

理论计算性质

• Acid pKa: 13.884666
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6801015
• LogD (pH = 7.4): 0.6807682
• Log P: 0.6807769
• 摩尔折射率: 44.2808 cm^3
• 极化性: 17.36347 Å^3
• 极化表面积: 42.35 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

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H8BrNO2

详细说明

Sigma Aldrich - ADE000508

Other Notes
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