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[ CAS No. 51803-78-2 ] {[proInfo.proName]}

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Chemical Structure| 51803-78-2
Chemical Structure| 51803-78-2
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Rybczynska, Malgorzata ; Sikorski, Artur ; DOI: PubMed ID:

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.

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Product Details of [ 51803-78-2 ]

CAS No. :51803-78-2 MDL No. :MFCD00079470
Formula : C13H12N2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :HYWYRSMBCFDLJT-UHFFFAOYSA-N
M.W : 308.31 Pubchem ID :4495
Synonyms :
R805
Chemical Name :N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide

Safety of [ 51803-78-2 ]

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:
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