Synthesis, characterization, crystal structure, and DFT study
of N-(2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-
2-yl)pyridin-3-yl)cyclopropanesulfonamide
- Received: April, 14, 2021
- Revised: May, 15, 2021
- Accepted for publication: May, 18, 2021
- DOI 10.26902/JSC_id80816
- Views: 480
1 Guizhou Engineering Laboratory for Synthetic Drugs, Guiyang, P. R. China
2 School of Pharmaceutical Sciences, Guizhou University, Guiyang, P. R. China
3 Key Laboratory of Guizhou for Fermentation Engineering and Biomedicine, Guiyang, P. R. China
4 Department of Pharmacy, Guizhou University of Traditional Chinese Medicine, Guiyang, P. R. China
N-(2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)cyclopropanesulfonamide is an organic intermediate with borate and sulfonamide groups, which can be synthesized through nucleophilic reaction and amidation reaction. In this article, we characterized the structure of the title compound by 1H NMR, IR, MS and 13C NMR, and measured the single crystal of the title compound by X-ray diffraction for crystallographic and conformational analysis. Comparing the actual value obtained with the calculated value obtained using density functional theory (DFT) shows that the crystal structure obtained by the two methods is consistent. On this basis, DFT was used to study the molecular electrostatic potential and frontier molecular orbitals of the title compound to further clarify certain physical and chemical properties of the compound.
Keywords: borate; synthesis; DFT; X-ray diffraction
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Импакт-фактор 2023 1.2 |
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Срок опубликования 4 мес |
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