tert-butyl 3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase编号: 290719
• 分子式: C24H36B2N2O6
• 平均质量: 470.17444
• 单一同位素质量: 470.27594768
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2cc(B3OC(C)(C)C(C)(C)O3)cnc12)OC(C)(C)C
• Canonical SMILES: O=C(n1cc(c2c1ncc(c2)B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H36B2N2O6/c1-20(2,3)30-19(29)28-14-17(26-33-23(8,9)24(10,11)34-26)16-12-15(13-27-18(16)28)25-31-21(4,5)22(6,7)32-25/h12-14H,1-11H3
• InChIKey: FPUMXGFVYQHELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC传统名: tert-butyl 3,5-bis(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• 别名: tert-Butyl 3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

登记号

• CAS号: 942070-54-4
• PubChem SID: 180676250
• PubChem CID: 56737686

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9582
• LogD (pH = 7.4): 5.9582
• Log P: 5.9582
• 摩尔折射率: 118.9499 cm^3
• 极化性: 51.286297 Å^3
• 极化表面积: 81.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%