SDS of cas: 67914-60-7. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone, is researched, Molecular C12H16N2O2, CAS is 67914-60-7, about Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies.
The title compound, 1-acetyl-4-(4-hydroxyphenyl)piperazine (1A4HP) has been examined by FT-Raman, FT-IR, 1HNMR, 13CNMR and UV-Visible spectra range. By using the d. functional theory (DFT) by the method B3LYP and basis set 6-311++G(d,p) the optimized figure of 1A4HP, the vibrational modes, the IR penetration intensities and the working of Raman scattering were estimated The optimized mol. figure obtained by the DFT method and its bond length and bond angle computed values are same as the XRD exptl. values. AIM topol. anal. was done on the mol. The HOMO and LUMO energy results show that good exchange of charge happened inside the mol. NBO method was applied to study donor-acceptor interactions. 1H and 13C chem. shift of NMR were estimated using the type gauge-independent AO (GIAO) and the results are related to the exptl. values. The hyperpolarizability computation shows the 1A4HP has very good NLO property. The anal. of Fukui function and Mol. electrostatic potential (MEP) studies were done. The essential thermodn. characters (entropy, enthalpy and heat capacity) of the 1A4HP estimated at various temperatures The best ligand-protein interactions are done by mol. docking with the various antifungal proteins and the ligand 1A4HP.
Although many compounds look similar to this compound(67914-60-7)SDS of cas: 67914-60-7, numerous studies have shown that this compound(SMILES:CC(N1CCN(C2=CC=C(O)C=C2)CC1)=O), has unique advantages. If you want to know more about similar compounds, you can read my other articles.
Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem