{5-[(tert-butyldimethylsilyl)oxy]pyridin-3-yl}boronic acid

• ChemBase编号: 804262
• 分子式: C11H20BNO3Si
• 平均质量: 253.1779
• 单一同位素质量: 253.13055044
• SMILES: B(O)(O)c1cncc(c1)O[Si](C)(C)C(C)(C)C
• Canonical SMILES: OB(c1cncc(c1)O[Si](C(C)(C)C)(C)C)O
• InChI: InChI=1S/C11H20BNO3Si/c1-11(2,3)17(4,5)16-10-6-9(12(14)15)7-13-8-10/h6-8,14-15H,1-5H3
• InChIKey: LTZDPPIAAAILAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(tert-butyldimethylsilyl)oxy]pyridin-3-yl}boronic acid
• IUPAC传统名: 5-[(tert-butyldimethylsilyl)oxy]pyridin-3-ylboronic acid
• 别名: 5-([TERT-BUTYL(DIMETHYL)SILYL]OXY)PYRIDINE-3-BORONIC ACID

登记号

• CAS号: 173999-08-1

理论计算性质

• Acid pKa: 8.297155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2547805
• LogD (pH = 7.4): 2.2095487
• Log P: 2.2612
• 摩尔折射率: 60.2756 cm^3
• 极化性: 27.302418 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%