tert-butyl 3-formyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase编号: 84838
• 分子式: C20H26BNO5
• 平均质量: 371.23514
• 单一同位素质量: 371.19040334
• SMILES: B1(c2ccc3c(c2)c(cn3C(=O)OC(C)(C)C)C=O)OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1cc(cc2)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H26BNO5/c1-18(2,3)25-17(24)22-11-13(12-23)15-10-14(8-9-16(15)22)21-26-19(4,5)20(6,7)27-21/h8-12H,1-7H3
• InChIKey: JESCSZOSDNZDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-formyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
• IUPAC传统名: tert-butyl 3-formyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
• 别名: 3-Formylindole-5-boronic acid pinacol ester, N-BOC protected; tert-Butyl 3-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate; N-BOC-3-FORMYL-5-INDOLEBORONIC ACID PINACOL ESTER

登记号

• CAS号: 1025707-92-9
• MDL号: MFCD07364063
• PubChem SID: 162071954
• PubChem CID: 16414194

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6619
• LogD (pH = 7.4): 4.6619
• Log P: 4.6619
• 摩尔折射率: 98.0831 cm^3
• 极化性: 41.05909 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 98%