On February 28, 1991, Debnath, Asim Kumar; Lopez de Compadre, Rosa L.; Debnath, Gargi; Shusterman, Alan J.; Hansch, Corwin published an article.Product Details of 5709-67-1 The title of the article was Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity. And the article contained the following:
A survey of the literature yielded data on over 200 aromatic and heteroaromatic nitro compounds tested for mutagenicity in the Ames test using S. typhimurium TA98. From the data, a QSAR has been derived for 188 congeners. The main determinants of mutagenicity are the hydrophobicity (modeled by octanol/water partition coefficients) and the energies of the lowest unoccupied mol. orbitals calculated using the AM1 method. It is also shown that chems. possessing three or more fused rings possess much greater mutagenic potency than compounds with one or two fused rings. Since the QSAR is based on a very wide range in structural variation (aromatic rings from benzene to coronene are included as well as many different types of heterocycles), it is a significant step toward a predictive toxicol., with value in the design of less mutagenic bioactive compounds The experimental process involved the reaction of 2-Nitro-1H-benzo[d]imidazole(cas: 5709-67-1).Product Details of 5709-67-1
The Article related to mutagenicity qsar aromatic heteroaromatic nitro compound, hydrophobicity nitro compound mutagenicity, lumo nitro compound mutagenicity, Physical Organic Chemistry: General and other aspects.Product Details of 5709-67-1
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem