DFT study on the effect of exocyclic substituents on the proton affinity of 1-methylimidazole was written by Liu, Haining;Bara, Jason E.;Turner, C. Heath. And the article was included in Chemical Physics in 2013.SDS of cas: 3034-41-1 This article mentions the following:
A deeper understanding of the acid/base properties of imidazole derivatives will aid the development of solvents, polymer membranes and other materials that can be used for CO2 capture and acid gas removal. The authors employ d. functional theory calculations to study the effect of various electron-donating and electron-withdrawing groups on the proton affinity of 1-methylimidazole. Electron-donating groups are able to increase the proton affinity relative to 1-methylimidazole, i.e., making the mol. more basic. But electron-withdrawing groups cause a decrease of the proton affinity. When multiple substituents are present, their effects on the proton affinity are additive. This finding offers a quick approach for predicting and targeting the proton affinities of this series of mols., and the authors show the strong correlation between the calculated proton affinities and exptl. pKa values. In the experiment, the researchers used many compounds, for example, 1-Methyl-4-nitroimidazole (cas: 3034-41-1SDS of cas: 3034-41-1).
1-Methyl-4-nitroimidazole (cas: 3034-41-1) belongs to imidazole derivatives. Many natural products, especially alkaloids, contain the imidazole ring. These imidazoles share the 1,3-C3N2 ring but feature varied substituents. 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).SDS of cas: 3034-41-1
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem