Carvalho, Fernando Marques;So, Yuri Alves de Oliveira;Wernik, Alessandra Sofia Kiametis;Silva, Monica de Abreu;Gargano, Ricardo published 《Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules》 in 2021. The article was appeared in 《Journal of Molecular Modeling》. They have made some progress in their research.Safety of 4-Amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide The article mentions the following:
Accurate calculation of the acid dissociation constant (pKa) has fundamental importance for the description of mol. systems with pharmacol. activities. The search for a more appropriate procedure for its determination is always welcome and has aroused increasing interest from the scientific community. In this sense, this work presents a computational study involving the combination of ten DFT functionals (M062X, M06L, B3LYP, BLYP, PBEPBE, BP86, LC-BLYP, SPBE, CAM-B3LYP, LC-PBEPBE) and HF method, eight basis set functions (6-311G, 6-311 + G, 6-311G(d,p), 6-311 + G(d,p), 6-311+ +G(d,p), 6-311(2d,2p), 6-311+ +G(2d,2p), and aug-cc-pVDZ), and three solvation models (SMD, PCM, and CPCM) for an accurate sulfachloropyridazine (SCR) pKa determination It was found that the smallest deviation (0.02 unit of pKa) between the current study and exptl. result was achieved with the BLYP/6-311 + G(d,p)/PCM combination. Therefore, this combination was extended to calculate the pKa of six SCR similar mols. selected through the eletroshape similarity method. For all these mols., the difference between the obtained results and exptl. data ranged between 0.14 and 0.69 units of pKa. This feature suggests that the obtained combination can determine pKa with exptl. precision for complexes that are formed by sulfonamide functional group (SO2NHR).4-Amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide (cas: 80-32-0) were involved in the experimental procedure.
4-Amino-N-(6-chloropyridazin-3-yl)benzenesulfonamide(cas: 80-32-0) is a sulfonamide antibiotic that is usually used as antibacterial anti-inflammatory drug, which has been applied in the treatment of acute urinary tract infections in childhood.Safety of 4-Amino-N-(6-chloropyridazin-3-yl)benzenesulfonamideDue to its antibiotic activity, this chemical has been selected as an ingredient to prepare antibacterial composition.