2-chloro-6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine

• ChemBase编号: 800762
• 分子式: C12H17BClNO2
• 平均质量: 253.53288
• 单一同位素质量: 253.10408687
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nc(ccc1)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cccc(n1)Cl
• InChI: InChI=1S/C12H17BClNO2/c1-11(2)12(3,4)17-13(16-11)8-9-6-5-7-10(14)15-9/h5-7H,8H2,1-4H3
• InChIKey: BURIEKAYUTYYFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• IUPAC传统名: 2-chloro-6-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridine
• 别名: 2-(6-CHLOROPYRIDIN-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7123935
• LogD (pH = 7.4): 3.7124
• Log P: 3.7124
• 摩尔折射率: 63.7351 cm^3
• 极化性: 26.890818 Å^3
• 极化表面积: 31.35 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%