Synthesis, and Molecular Structure Investigations of a New s-Triazine Derivatives Incorporating Pyrazole/Piperidine/Aniline Moieties was written by Shawish, Ihab;Soliman, Saied M.;Haukka, Matti;Dalbahi, Ali;Barakat, Assem;El-Faham, Ayman. And the article was included in Crystals in 2021.Related Products of 2272-40-4 The following contents are mentioned in the article:
In this work, authors synthesized two new s-triazine incorporates pyrazole/piperidine/aniline moieties I (R = H, 4-Br). Mol. structure investigations in the light of X-ray crystallog. combined with Hirshfeld and DFT calculations were presented. Intermol. interactions controlling the mol. packing of 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine and N-(4-bromophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine were analyzed using Hirshfeld calculations The most dominant interactions are the H…H, N…H and H…C contacts in both compounds The N…H and H…C interactions in I (R = H) and the N…H, Br…H and H…H interactions in I (R = 4-Br) are the most important. In addition, DFT calculations were used to compute the mol. structures of I (R = H, 4-Br); then, their electronic properties, as well as the 1H- and 13C-NMR spectra, were predicted. Both compounds are polar where I (R = H) (1.018 Debye) has lower dipole moment than I (R = 4-Br) (4.249 Debye). The NMR chem. shifts were calculated and very good correlations between the calculated and exptl. data were obtained (R2 = 0.938-0.997). This study involved multiple reactions and reactants, such as 4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4Related Products of 2272-40-4).
4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4) belongs to organic chlorides. Chlorinated organic compounds are found in nearly every class of biomolecules and natural products including alkaloids, terpenes, amino acids, flavonoids, steroids, and fatty acids. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Related Products of 2272-40-4
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics