2-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 802054
• 分子式: C16H19BN2O2
• 平均质量: 282.14526
• 单一同位素质量: 282.15395826
• SMILES: c1c(nc(nc1)c1ccccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C16H19BN2O2/c1-15(2)16(3,4)21-17(20-15)13-10-11-18-14(19-13)12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: ILAGMXGMEXRQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 2-phenyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 2-PHENYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.3018994
• LogD (pH = 7.4): 5.3019
• Log P: 5.3019
• 摩尔折射率: 88.102 cm^3
• 极化性: 32.510967 Å^3
• 极化表面积: 44.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%