tert-butyl 7-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

• ChemBase编号: 290760
• 分子式: C19H25BClNO4
• 平均质量: 377.6701
• 单一同位素质量: 377.15651637
• SMILES: O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1c(Cl)ccc2)OC(C)(C)C
• Canonical SMILES: Clc1cccc2c1n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H25BClNO4/c1-17(2,3)24-16(23)22-11-13(12-9-8-10-14(21)15(12)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
• InChIKey: BEBXOCOXQGXHIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1218790-31-8
• PubChem SID: 180676291
• PubChem CID: 53217208

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5044
• LogD (pH = 7.4): 5.5044
• Log P: 5.5044
• 摩尔折射率: 96.3039 cm^3
• 极化性: 41.049103 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+%