Synthesis, crystal structure and DFT study of tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate

被引：0

作者：

Ma, Li-Xue ^{[1
,2
]}

Shi, Yuan ^{[1
,2
]}

Li, Jin-Lan ^{[1
,2
]}

Zhou, Zhi-Xu ^{[1
,2
]}

Huang, Zhu-Yan ^{[1
,2
]}

机构：

[1] Guizhou Univ, Sch Pharmaceut Sci, Guiyang, Peoples R China

[2] Guizhou Engn Lab Synthet Drugs, Guiyang, Peoples R China

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2023年 / 764卷 / 01期

关键词：

Indoline; synthesis; DFT; X-ray diffraction; INHIBITION;

D O I：

10.1080/15421406.2023.2201727

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate has three groups: indoline, boronate and tert-butylcarbonyl, which is an important pharmaceutical intermediate. The target compound is obtained from 5-bromoindole as raw material. The compound was confirmed by H-1 NMR, C-13 NMR, MS and FT-IR. DFT is used to computationally optimize the structure of compounds. The crystallographic analysis of its structure was carried out by X-ray single crystal diffraction. The results show that the DFT-optimized structure matches the crystal structure determined by X-ray single crystal diffraction. The molecular electrostatic potential and frontier molecular orbital of the compound were studied by DFT, revealing physicochemical properties of the compound.

引用

页码：21 / 30

页数：10

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