Safety of 6-Hydroxy-2-methylpyrimidin-4(3H)-one. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 6-Hydroxy-2-methylpyrimidin-4(3H)-one, is researched, Molecular C5H6N2O2, CAS is 1194-22-5, about Cocrystal structure, thermal behavior, and DFT calculations between FOX-7 and 1,10-Phenanthroline. Author is Li, Keyao; Ren, Xiangwen; Fu, Shuqin; Zhu, Jiaping.
Cocrystal of FOX-7 (1,1-diamino-2,2-dinitroethene) and Phen (1,10-Phenanthroline) has been synthesized and characterized by X-ray crystallog. The single crystal results show that FOX-7 and its cocrystal were crystallized in the monoclinic space groups P21/n and P21/c, resp. Thermal stability of FOX-7 and FOX-7·Phen were studied by DSC, the first exothermic peak temperatures (TP) of FOX-7 and FOX-7·Phen occurs at 223.2 and 232.7 °C, resp.; indicating that FOX-7·Phen is more stable than FOX-7. Thermokinetic parameters such as the activation energy Ea and pre-exponential factor A were 321.4 kJ mol-1 and 1.166 x 1033 s-1, resp. DFT studies including geometry optimization, HOMO-LUMO anal., Mulliken charge and UV-visible spectral data were also calculated by DFT-B3LYP/6-31 + G** level.
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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem