{7-methyl-1-[tris(propan-2-yl)silyl]-1H-indol-3-yl}boronic acid

• ChemBase编号: 810256
• 分子式: C18H30BNO2Si
• 平均质量: 331.3328
• 单一同位素质量: 331.21388614
• SMILES: B(O)(O)c1cn(c2c1cccc2C)[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: OB(c1cn(c2c1cccc2C)[Si](C(C)C)(C(C)C)C(C)C)O
• InChI: InChI=1S/C18H30BNO2Si/c1-12(2)23(13(3)4,14(5)6)20-11-17(19(21)22)16-10-8-9-15(7)18(16)20/h8-14,21-22H,1-7H3
• InChIKey: GQNUTIPQAREFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-methyl-1-[tris(propan-2-yl)silyl]-1H-indol-3-yl}boronic acid
• IUPAC传统名: 7-methyl-1-(triisopropylsilyl)indol-3-ylboronic acid
• 别名: 7-METHYL-1-(TRIISOPROPYLSILYL)-1H-INDOL-3-YLBORONIC ACID

登记号

• CAS号: 1029654-35-0

理论计算性质

• Acid pKa: 8.624301
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.437576
• LogD (pH = 7.4): 5.412864
• Log P: 5.4379
• 摩尔折射率: 92.0176 cm^3
• 极化性: 40.066654 Å^3
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%