7-bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol

• ChemBase编号: 51548
• 分子式: C8H6BrN3O
• 平均质量: 240.05674
• 单一同位素质量: 238.96942383
• SMILES: c1(cnc2c(c1)nc(nc2O)C)Br
• Canonical SMILES: Brc1cnc2c(c1)nc(nc2O)C
• InChI: InChI=1S/C8H6BrN3O/c1-4-11-6-2-5(9)3-10-7(6)8(13)12-4/h2-3H,1H3,(H,11,12,13)
• InChIKey: SUAHOXUNIGVBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol
• IUPAC传统名: 7-bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol
• 别名: 7-Bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol; 7-Bromo-2-methylpyrido[3,2-d]pyrimidin-4-ol

登记号

• MDL号: MFCD16628210
• PubChem SID: 162056311
• PubChem CID: 49761563

理论计算性质

• Acid pKa: 11.759652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2147193
• LogD (pH = 7.4): 2.2147036
• Log P: 2.214722
• 摩尔折射率: 50.8132 cm^3
• 极化性: 20.365795 Å^3
• 极化表面积: 58.9 Å^2
• 可自由旋转的化学键: 0
• 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): C8H6BrN3O

详细说明

Sigma Aldrich - ADE000061

Other Notes
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