Synthesis, crystal structure and vibrational properties of N-(8-(3-(3-(tert-butyl)ureido)phenyl)imidazo[1,2-a]pyridin-6-yl)acetamide was written by Chen, Dongmei;Chen, Yumei;Wu, Qingmei;Zhang, Xiaohan;Liao, Weike;Zhou, Zhixu. And the article was included in Journal of Molecular Structure in 2021.Reference of 25045-82-3 This article mentions the following:
In this study, the title compound I was designed and synthesized from the coupling reaction of N-(8-iodoimidazo[1,2-a]pyridin-6-yl)acetamide and 1-(tert-butyl)-3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea. The crystals of the title compound I were obtained by solvent evaporation at room temperature The structure of title compound I was demonstrated by 1H NMR, 13C NMR, FT-IR and single crystal X-ray diffraction studies. Addnl., theor. calculations, based on the d. functional method B3LYP at the 6-311+G(d, p) level, were performed on the title compound I, and the mol. structure optimized using DFT was consistent with the results obtained using X-ray diffraction. In addition, hydrogen bonding, intramol. π-π stacking and the Van der Waals forces significantly stabilized the title compound I, as shown in the packing diagram. Moreover, the vibrations of the title compound I were reliably assigned on the basis of characteristic vibrational absorption bands. Finally, frontier MO (FMO) was employed to verify the charge transfer interaction involving the electron acceptor and electron donor groups. In the experiment, the researchers used many compounds, for example, 6-Nitroimidazo[1,2-a]pyridine (cas: 25045-82-3Reference of 25045-82-3).
6-Nitroimidazo[1,2-a]pyridine (cas: 25045-82-3) belongs to imidazole derivatives. Imidazole is the basic core of some natural products such as histidine, purine, histamine and DNA based structures, etc. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole based anticancer drug find applications in cancer chemotherapy. It is used as buffer component for purification of the histidine tagged recombinant proteins in immobilized metal-affinity chromatography (IMAC).Reference of 25045-82-3
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem