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Rybczynska, Malgorzata ; Sikorski, Artur ; SCI REP-UK,2023,13(1):17268. DOI: 10.1038/s41598-023-44557-x PubMed ID: 37828142
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Abstract: The synthesis, spectral properties, thermal anal., structural characterization and in silico prediction of pharmacokinetic parameters of tetramethylammonium (compound 1) and tetraethylammonium (compound 2) salt of nimesulide were described in this article. Both compounds crystallize in the monoclinic P21/n space group, with one tetraalkylammonium cation and one nimesulide anion in the asym. unit and their crystal structures are stabilized by C-H···O hydrogen bonds between ions. Addnl., structures of title compounds are stabilized by π-π interactions (compound 1), or C-H···π interactions (compound 2) between nimesulide anions. The TG and DSC measurements show that compound 1 melts at a temperature higher than nimesulide, whereas the compound 2 melts at a temperature lower than nimesulide. The MALDI-TOF, 1H NMR, 13C NMR and ATR-FTIR analyses confirm the SCXRD study, that in compounds 1 and 2 nimesulide exists in an ionized form. Studies performed by SWISS ADME and ProTOX II tools, predict to be oral bioavailability of both salts obtained, and one of them (compound 1) is predicted to be well-absorbed by digestive system, while both compounds obtained are classified into toxicity class 4.
Purchased from AmBeed: 51803-78-2
CAS No. : | 51803-78-2 | MDL No. : | MFCD00079470 |
Formula : | C13H12N2O5S | Boiling Point : | No data available |
Linear Structure Formula : | - | InChI Key : | HYWYRSMBCFDLJT-UHFFFAOYSA-N |
M.W : | 308.31 | Pubchem ID : | 4495 |
Synonyms : |
Flogovital; R85
|
Chemical Name : | N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P270-P202-P201-P264-P280-P308+P313-P301+P310+P330-P405 | UN#: | 2811 |
Hazard Statements: | H301-H361 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.