(2,4-dimethoxypyrimidin-5-yl)boronic acid

• ChemBase编号: 8428
• 分子式: C6H9BN2O4
• 平均质量: 183.95766
• 单一同位素质量: 184.06553718
• SMILES: c1(ncc(c(n1)OC)B(O)O)OC
• Canonical SMILES: COc1nc(OC)ncc1B(O)O
• InChI: InChI=1S/C6H9BN2O4/c1-12-5-4(7(10)11)3-8-6(9-5)13-2/h3,10-11H,1-2H3
• InChIKey: LKGKUACPLXCVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4-dimethoxypyrimidin-5-yl)boronic acid
• IUPAC传统名: 2,4-dimethoxypyrimidin-5-ylboronic acid
• 别名: 2,4-二甲氧基-5-嘧啶硼酸; 2,4-二甲氧基嘧啶-5-硼酸; (2,4-Dimethoxypyrimidin-5-yl)boronic acid; (2,6-Dimethoxypyrimidin-5-yl)boronic acid; 2,4-dimethoxy-5-Pyrimidineboronic acid; 2,4-Dimethoxypyrimidine-5-boronic acid; 2,4-Dimethoxy-5-pyrimidinylboronic acid; 2,4-Dimethoxypyrimidine-5-boronic acid; 5-Borono-2,3-dimethoxypyrimidine

登记号

• CAS号: 89641-18-9
• MDL号: MFCD01318985
• PubChem SID: 160971735; 24884801
• PubChem CID: 2736209

理论计算性质

• Acid pKa: 7.8954678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3783361
• LogD (pH = 7.4): 0.26014578
• Log P: 0.3801
• 摩尔折射率: 40.4537 cm^3
• 极化性: 16.911373 Å^3
• 极化表面积: 84.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 113-117 °C; 113-117°C

安全信息

• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Keep Cold
• 德国WGK号: 3
• TSCA收录: false
• 保存温度: 2-8°C

产品相关信息

• 纯度: 90%; 97%; 98%
• 杂质: 5-bromo-2,4-dimethoxypyrimidine
• 线性分子式: (CH3O)2(C4HN2)B(OH)2

详细说明

Sigma Aldrich - 666491

General description
可含不定量的酸酐
包装
1 g in glass bottle