5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase编号: 800725
• 分子式: C11H17BN2O2
• 平均质量: 220.07588
• 单一同位素质量: 220.13830819
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cncnc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cncnc1
• InChI: InChI=1S/C11H17BN2O2/c1-10(2)11(3,4)16-12(15-10)5-9-6-13-8-14-7-9/h6-8H,5H2,1-4H3
• InChIKey: LUFJWQAGXMENAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC传统名: 5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• 别名: 2-(PYRIMIDIN-5-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7228647
• LogD (pH = 7.4): 1.7228996
• Log P: 1.7229
• 摩尔折射率: 57.3784 cm^3
• 极化性: 24.067478 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: true

分子性质

产品相关信息

• 纯度: 98%