2-chloro-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase编号: 800738
• 分子式: C11H16BClN2O2
• 平均质量: 254.52094
• 单一同位素质量: 254.09933584
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccnc(n1)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ccnc(n1)Cl
• InChI: InChI=1S/C11H16BClN2O2/c1-10(2)11(3,4)17-12(16-10)7-8-5-6-14-9(13)15-8/h5-6H,7H2,1-4H3
• InChIKey: CEYIIVCVLVFBCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC传统名: 2-chloro-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• 别名: 2-[(2-CHLOROPYRIMIDIN-4-YL)METHYL]-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): 2.8727999
• LogD (pH = 7.4): 2.8728
• Log P: 2.8728
• 摩尔折射率: 62.1888 cm^3
• 极化性: 26.086245 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%