A theoretical study of a family of new quinoxaline derivatives was written by Pis Diez, Reinaldo;Duchowicz, Pablo R.;Castaneta, Heriberto;Castro, Eduardo A.;Fernandez, Francisco M.;Albesa, Alberto G.. And the article was included in Journal of Molecular Graphics & Modelling in 2006.SDS of cas: 49679-45-0 This article mentions the following:
Hybrid d. functional calculations are performed on a series of 21 new quinoxaline derivatives, which would likely exhibit important biol. activities. Optimized geometries, harmonic vibrational frequencies, and 1H chem. shifts are reported and compared with exptl. data when available. In addition, m.ps. of 75 derivatives are predicted resorting to the quant. structure-property relationship (QSPR) theory, doing the variable selection by means of the replacement method and using 875 theor. descriptors obtained from Dragon 5 software. The best relationship found has seven descriptors with R = 0.8818 and Rl-10%-o = 0.7705. In the experiment, the researchers used many compounds, for example, Ethyl 3-chloroquinoxaline-2-carboxylate (cas: 49679-45-0SDS of cas: 49679-45-0).
Ethyl 3-chloroquinoxaline-2-carboxylate (cas: 49679-45-0) belongs to quinoxaline derivatives. Quinoxalines are important class of heterocyclic compounds, associated with wider pharmacological applications. Quinoxalines are used in the treatment of bacterial, cancer, and HIV infections. Moreover, varenicline, a clinical drug is used for treating nicotine addiction, also contains quinoxaline moiety.SDS of cas: 49679-45-0
Referemce:
Quinoxaline – Wikipedia,
Quinoxaline | C8H6N2 | ChemSpider