[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]boronic acid

• ChemBase编号: 807382
• 分子式: C10H16BN3O3
• 平均质量: 237.06334
• 单一同位素质量: 237.12847179
• SMILES: B(O)(O)c1cnc(nc1)N1CC(OC(C1)C)C
• Canonical SMILES: OB(c1cnc(nc1)N1CC(C)OC(C1)C)O
• InChI: InChI=1S/C10H16BN3O3/c1-7-5-14(6-8(2)17-7)10-12-3-9(4-13-10)11(15)16/h3-4,7-8,15-16H,5-6H2,1-2H3
• InChIKey: LQWCZMTUSIKNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-yl]boronic acid
• IUPAC传统名: 2-(2,6-dimethylmorpholin-4-yl)pyrimidin-5-ylboronic acid
• 别名: [2-(2,6-DIMETHYLMORPHOLIN-4-YL)PYRIMIDIN-5-YL]BORONIC ACID

理论计算性质

• Acid pKa: 8.394584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9342277
• LogD (pH = 7.4): 0.8932241
• Log P: 0.9349
• 摩尔折射率: 59.5545 cm^3
• 极化性: 23.942242 Å^3
• 极化表面积: 78.71 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%