methyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-4-carboxylate

• ChemBase编号: 291068
• 分子式: C16H20BNO4
• 平均质量: 301.1453
• 单一同位素质量: 301.14853853
• SMILES: O=C(c1cccc2c1cc(B1OC(C)(C)C(C)(C)O1)[nH]2)OC
• Canonical SMILES: COC(=O)c1cccc2c1cc([nH]2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13-9-11-10(14(19)20-5)7-6-8-12(11)18-13/h6-9,18H,1-5H3
• InChIKey: DBUOXHIKCAIAHS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1072811-67-6
• PubChem SID: 180676599
• PubChem CID: 53217126

理论计算性质

• Acid pKa: 10.919072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0920987
• LogD (pH = 7.4): 4.0919847
• Log P: 4.0921
• 摩尔折射率: 78.0782 cm^3
• 极化性: 33.638657 Å^3
• 极化表面积: 60.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%