[6-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]boronic acid

• ChemBase编号: 804880
• 分子式: C9H13BClN3O3
• 平均质量: 257.48182
• 单一同位素质量: 257.07384937
• SMILES: B(O)(O)c1cc(nc(n1)N1CCC(CC1)O)Cl
• Canonical SMILES: OC1CCN(CC1)c1nc(Cl)cc(n1)B(O)O
• InChI: InChI=1S/C9H13BClN3O3/c11-8-5-7(10(16)17)12-9(13-8)14-3-1-6(15)2-4-14/h5-6,15-17H,1-4H2
• InChIKey: UZBXJTAZYVBPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [6-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]boronic acid
• IUPAC传统名: 6-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-ylboronic acid
• 别名: 2-(4-HYDROXYPIPERIDIN-1-YL)-6-CHLOROPYRIMIDINE-4-BORONIC ACID

理论计算性质

• Acid pKa: 7.800089
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2903389
• LogD (pH = 7.4): 1.147526
• Log P: 1.2925
• 摩尔折射率: 61.5463 cm^3
• 极化性: 24.05146 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%