SDS of cas: 3724-19-4. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 3-Pyridinepropionic acid, is researched, Molecular C8H9NO2, CAS is 3724-19-4, about Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid. Author is Savita, Sandhya; Fatima, Aysha; Garima, Km.; Pooja, Km.; Verma, Indresh; Siddiqui, Nazia; Javed, Saleem.
3-Pyridine propionic acid (3-PPIA) was studied exptl. by UV-Vis, 1H NMR, 13C NMR spectroscopy and Quantum computationally by d. functional theory approach. The B3LYP/6-311++G(d,p) basis set used to get the optimized structure, vibrational frequencies, and other various parameters. Calculated bond lengths and angles were compared with the exptl. bond lengths and Bond angle Parameters. 3D Hirshfeld surface and 2D fingerprint plots were drawn by using Crystal Explorer software. The HOMO/LUMO energy gap results indicated that, adequate charge transfer was happening within the mol. ELF was drawn to find the degree of relative localization of electrons. The NBO anal. was done to study donor and acceptor interactions. The MEP surface was drawn in 3-D color coding and Fukui functions were analyzed to find possible sites to attack by different substituents. TD-DFT method and PCM solvent model was employed for electronic property anal. such as UV-Vis (in gas phase, ethanol and DMSO) and compared with the exptl. UV-Vis spectra done in DMSO and Methanol. 2D Hirshfeld surface was drawn to study intermol. interactions in detail and 2D finger print plots were drawn for anal. of percentage of interaction in between atoms, it revealed that 3-PPIA was stabilized mainly by formation of H-H/H-O/C-H contacts. The drug-likeness study was carried out on the ligand mol. and its derivatives, indicated drug like nature of 3-PPIA. Mol. docking was done to study interaction between ligand and proteins with two protein receptors 4JIR and 5OUO, and found binding energies-6.6 and -6.2 kcal/mol, showed to have potential application in the medical field. This study could be used in the future for further development of pharmacol. active based on 3-pyridinepropionic acid.
There is still a lot of research devoted to this compound(SMILES：OC(=O)CCC1=CC=CN=C1)SDS of cas: 3724-19-4, and with the development of science, more effects of this compound(3724-19-4) can be discovered.
Reference:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem