1-tert-butyl 7-methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1,7-dicarboxylate

• ChemBase编号: 290766
• 分子式: C21H28BNO6
• 平均质量: 401.26112
• 单一同位素质量: 401.20096802
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1c(C(=O)OC)ccc2)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cccc2c1n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H28BNO6/c1-19(2,3)27-18(25)23-12-15(22-28-20(4,5)21(6,7)29-22)13-10-9-11-14(16(13)23)17(24)26-8/h9-12H,1-8H3
• InChIKey: RHAYTFMMPLYQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl 7-methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1,7-dicarboxylate
• IUPAC传统名: 1-tert-butyl 7-methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1,7-dicarboxylate
• 别名: 1-tert-Butyl 7-methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1,7-dicarboxylate

登记号

• CAS号: 1256360-02-7
• PubChem SID: 180676297
• PubChem CID: 53217222

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.134
• LogD (pH = 7.4): 5.134
• Log P: 5.134
• 摩尔折射率: 103.5244 cm^3
• 极化性: 43.59238 Å^3
• 极化表面积: 75.99 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: 95+%