tert-butyl 6-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase编号: 290732
• 分子式: C20H28BNO4
• 平均质量: 357.25162
• 单一同位素质量: 357.21113878
• SMILES: O=C(n1c(B2OC(C)(C)C(C)(C)O2)cc2c1cc(C)cc2)OC(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)n(C(=O)OC(C)(C)C)c(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H28BNO4/c1-13-9-10-14-12-16(21-25-19(5,6)20(7,8)26-21)22(15(14)11-13)17(23)24-18(2,3)4/h9-12H,1-8H3
• InChIKey: DLJSHMNWOLUBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 6-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 6-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• 别名: tert-Butyl 6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

登记号

• CAS号: 1218791-10-6
• PubChem SID: 180676263
• PubChem CID: 53217092

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3963
• LogD (pH = 7.4): 5.3963
• Log P: 5.3963
• 摩尔折射率: 95.7936 cm^3
• 极化性: 40.935715 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%