Simple exploration of C5H12N2

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Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. In an article, author is Murugesan, Arul, once mentioned the application of 109-01-3, Name is 1-Methylpiperazine, molecular formula is C5H12N2, molecular weight is 100.1622, MDL number is MFCD00005966, category is piperazines. Now introduce a scientific discovery about this category, COA of Formula: C5H12N2.

Synthesis, spectroscopic, DFT, HSA binding and docking studies of new 1,5-bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3yl)pentane-1,5-dione

1,5-Bis(4-chlorophenyl)-3-(2-(4-methylpiperazin-1-yl)quinolin-3-yl)pentane-1,5-dione was synthesised and characterised using single-crystal X-ray Crystallography, FT-IR, H-1-NMR, C-13-NMR and UV-Visible spectroscopy. DFT calculations were performed at the B3LYP/6-311++G (d.p) level of theory in the gas phase. Frontier Molecular Orbitals (FMO) yielded HOMO-LUMO energy as: E-HOMO = -6.015 eV, E-LUMO = 2.525 eV and energy gap, similar to E-gap = 3.490 eV. Fukui Function Analysis (FFA) indicated the reactive sites for electrophilic, and nucleophilic attack. The molecule’s electrophilic addition site is 4-N in the piperazine group with a value of 0.020. The site for nucleophilic attack is both 13-C and 15-C in the quinoline group with values of 0.02 and 0.031 respectively. The biological activity was elucidated by molecular docking studies that gave a similar to G value for HSA binding of -26.44 kJ mol(-1) which is approximately similar to the experimental value obtained from emission spectral data of -32.15 kJ mol(-1). (C) 2020 Elsevier B.V. All rights reserved.

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Reference:
Piperazine – Wikipedia,
,Piperazines – an overview | ScienceDirect Topics