Cas: 18592-13-7 was involved in experiment | Journal of Molecular Structure 2019

6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione (cas: 18592-13-7 Product Details of 18592-13-7) was used in the synthesis of: 5-bromo-6-(chloromethyl)uracil, pteridine compounds, potential anticancer agents, substituted uracil pyridinium compounds, potential inhibitors of thymidine phosphorylase.

Product Details of 18592-13-7In 2019, Ozturk, Nuri published 《Crystal structure, spectroscopic and electronic features of 6-(Chloromethyl)uracil》. 《Journal of Molecular Structure》published the findings. The article contains the following contents:

The structural, spectroscopic and electronic features of the 6-(Chloromethyl)uracil (6CMU) have been characterized by using single crystal X-ray diffraction (XRD), 1H and 13C NMR, UV-Vis. and vibrational (FT-IR and Raman) spectroscopies. The classical geometry analyses of intermol. interactions, which were performed on the basis of exptl. crystal structure, have been supported by Hirshfeld surface anal. Theor. mol. geometry optimization parameters (bond lengths and angles), vibrational wavenumbers, proton and carbon NMR chem. shifts, UV-Vis. parameters (wavelengths, excitation energies, oscillator strength) and the HOMO and the LUMO energies have been calculated using d. functional theory (DFT/B3LYP) quantum chem. method with 6-311++G (d,p) basis set to compare with the exptl. results. Assignments of the vibrational wavenumbers have been carried out by Potential Energy Distribution (PED) analyses by using VEDA 4 software. UV-Vis. electronic absorption parameters, HOMO-LUMO analyses, Natural Bond Orbital (NBO) results and Mol. Electrostatic Potential (MEP) surface of 6CMU have been studied to explicate electronic transitions, intramol. charge transfer and interaction sites in the mol. The computed vibrational wavenumbers, NMR chem. shifts and UV-Vis. parameters have been in good agreement with the corresponding exptl. data and literature. To complete the study, the researchers used 6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione (cas: 18592-13-7) .

6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione (cas: 18592-13-7 Product Details of 18592-13-7) was used in the synthesis of: 5-bromo-6-(chloromethyl)uracil, pteridine compounds, potential anticancer agents, substituted uracil pyridinium compounds, potential inhibitors of thymidine phosphorylase.

Reference:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia