Some examples of the diverse research done by chemistry experts include discovery of new medicines and vaccines, improving understanding of environmental issues, and development of new chemical products and materials. 92-70-6, Name is 3-Hydroxy-2-naphthoic acid, molecular formula is C11H8O3, SDS of cas: 92-70-6, belongs to naphthyridine compound, is a common compound. In a patnet, author is Guo, Ying, once mentioned the new application about 92-70-6.
In this work, a detailed study of the structural, electronic and absorption properties of crystalline 1-ethyl-1,4-dihydro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (nalidixic acid) in the pressure range 0-300 GPa is performed by density functional theory (DFT) calculations. The detail analysis of the variation tendencies of the lattice constants, bond lengths and bond angles with increasing pressures shows that complex transformations occur in nalidixic acid under compression. In addition, it can be see that the a-and c-axes are much stiffder than the b-direction in the structure of nalidixic acid, suggesting the crystal is anisotropic. In the pressure range 90-250 GPa, repeated formations and disconnections of covalent bonds between C6 (P1 or P4) and O1 (P4 or P1) occur several times, and a new eight-atom ring forms at 90, 160, 190 and 230 GPa, respectively. Then, the analysis of the bandgap and density of states (DOS) of nalidixic acid indicates that its electronic character changes at 230 GPa into an excellent insulator, but the electron transition is much easier at several pressure regions for the bandgap closing to 0eV. Moreover, as the pressure increases relatively high optical activity of nalidixic acid is seen from the absorption spectra, and two obvious structural transformations are also observed at 200 and 230 GPa, respectively.
The potential utility of systematic synthetic strategy will be applicable to efficient generations of chemical libraries of compounds to find ‘hit’ molecules. I hope my blog about 92-70-6 is helpful to your research. SDS of cas: 92-70-6.
Reference:
1,8-Naphthyridine – Wikipedia,
,1,8-Naphthyridine | C8H6N2 – PubChem