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

• ChemBase编号: 800720
• 分子式: C11H16BBrN2O2
• 平均质量: 298.97194
• 单一同位素质量: 298.04882016
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(cn1)Br
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ncc(nc1)Br
• InChI: InChI=1S/C11H16BBrN2O2/c1-10(2)11(3,4)17-12(16-10)5-8-6-15-9(13)7-14-8/h6-7H,5H2,1-4H3
• InChIKey: JRCZDAQSSMHFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrazine
• IUPAC传统名: 2-bromo-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrazine
• 别名: 2-(5-BROMOPYRAZIN-2-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): 2.7010999
• LogD (pH = 7.4): 2.7011
• Log P: 2.7011
• 摩尔折射率: 64.1771 cm^3
• 极化性: 26.944124 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%