Simple and reliable prediction of toxicological activities of benzoic acid derivatives without using any experimental data or computer codes was written by Keshavarz, Mohammad Hossein;Pouretedal, Hamid Reza. And the article was included in Medicinal Chemistry Research in 2013.Recommanded Product: 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:
Most of the benzoic acid derivatives can exhibit toxicity through serious public health and environmental problems. A reliable correlation is introduced for desk calculation of benzoic acid derivatives in rats via oral 50 % LD (LD50). It can be easily used for any benzoic acid compound containing the carbon, hydrogen, nitrogen, oxygen and halogen atoms, or their sodium salts. The novel correlation is based on nitrogens, oxygens, and halogens as well as two correcting functions for increasing and decreasing toxicity of benzoic derivatives, which arise from some specific structural moieties. The predicted results for the toxicity of 81 benzoic acid derivatives in rats via oral LD50 are more reliable than reported values by training and test sets of quant. structure-toxicity relationship (QSTR). The forecasting ability of the new model has also been checked for further 134 benzoic acid derivatives containing complex mol. structures. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Recommanded Product: 4-Acetamidophenyl 2-acetoxybenzoate).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Carboxylic acid esters of low molecular weight are colourless, volatile liquids with pleasant odours, slightly soluble in water. Many esters have the potential for conformational isomerism, but they tend to adopt an s-cis (or Z) conformation rather than the s-trans (or E) alternative, due to a combination of hyperconjugation and dipole minimization effects. The preference for the Z conformation is influenced by the nature of the substituents and solvent, if present. Lactones with small rings are restricted to the s-trans (i.e. E) conformation due to their cyclic structure.Recommanded Product: 4-Acetamidophenyl 2-acetoxybenzoate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics