Development of a regression equation to estimate a quantifiable basic compound by the reduction prepeak measurement of quinone derived from surplus acid

Article

Author: Machida, Koichi ; Hakamata, Hideki ; Yamamoto, Kazuhiro ; Kubo, Hinako ; Kotani, Akira

We have previously reported the electrochemical analysis that is coupled with the concept of acid-base back titration and the electrochemical sensing for acids based on the reduction of 3,5-di-tert-butyl-1,2-benzoquinone (DBBQ) for determining inorganic basic compounds and amino acids. The purpose of this study is to develop a regression equation to estimate quantifiable basic compounds by this electrochemical analysis. Through the analysis of 23 compounds with various basic and acidic groups, we found that there are some quantifiable and non-quantifiable basic compounds. For example, 4-aminophenol is quantifiable because the reduction prepeak current height of DBBQ derived from surplus HCl after neutralization with 4-aminophenol was linearly decreased with increasing 4-aminophenol concentration (r² = 0.988). In contrast, 4-aminobenzoic acid is non-quantifiable because the above voltammetric behaviors were not observed. From the relationships between the predicted pK_b and pK_a values of the quantifiable and non-quantifiable compounds, we found that a quantifiable basic compound without an acidic group satisfies pK_b < 12, and a quantifiable basic compound with an acidic group satisfies the following equation: pK_b < -0.0399(pK_a)² + 1.25pK_a + 2.12. These findings are useful to predict interfering substances in analyses of real samples with complicated matrixes and to estimate quantifiable basic compounds by this electrochemical analysis.

01 Aug 2025·Journal of Physics and Chemistry of Solids

Comprehensive analysis of p-nitro phenol p-amino benzoic acid monohydrate crystals: Structural, mechanical, linear and nonlinear optical properties

Author: Vinod ; Sridhar, B. ; Kaphi ; Singh, Rajiv ; Yadav, Aditya ; Vijayan, N. ; Jain, Sanyam ; Gupta, Govind ; Krishna, Anuj ; Yadav, Sachin

Organic single crystals, with their exceptional nonlinear optical properties and highly tuneable characteristics, are increasingly recognized as promising materials for photonic and optoelectronic applications.In this study, p-nitro phenol p-amino benzoic acid monohydrate (PNPAB) single crystals were successfully grown using the slow evaporation solution technique.Methanol was utilized as the solvent, and the crystal growth process was carefully controlled at a constant temperature to promote uniformity and defect free formation.Crystal's lattice structure was unveiled through single crystal X-ray diffraction, and crystalline integrity meticulously examined with high-resolution X-ray diffraction.Spectral anal. using Fourier transform IR techniques was conducted to determine presence of functional groups.UV-Vis anal. of PNPAB crystal showed an absorption edge at 406 nm with a band gap of 3.05 eV, while photoluminescence displayed emission at 435 nm upon 378 nm excitation, indicating potential for optoelectronic applications.Third-order nonlinear optical (TONLO) properties were explored using an ultrafast (40-fs) laser at 800 nm, employing both open and closed aperture Z-scan techniques.PNPAB is identified as a highly promising material for optical limiting applications due to its unique properties and effectiveness in managing excessive light levels.

01 Jul 2025·Journal of Molecular Structure

Insights into Novel Isoniazide Encompassing triazolo[4,3-b][1,2,4]triazoles as Anti-TB, antioxidant and antidiabetic agents: A spectral analysis, DFT calculations, ADME, In vitro, and in silico molecular modeling studies

Author: Prasad, Onkar ; Niranjan, Vidya ; Maurya, Anushree ; Rajesab, Parveen ; Setlur, Anagha S. ; Chandrashekar, K. ; Sinha, Leena ; Mathada, Basavarajaiah Suliphuldevara

Synthesis of a mol. with impartial biol. activities against an explicit objective is always a demanding task.We herein report the synthesis, DFT calculation and biol. activities of novel 3-(4-substituted phenyl)-7-methyl-6-(pyridin-4-yl)-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole by making use of isoniazide.Structure conformations all these novel compounds were analyzed by using FTIR, NMR (¹H, and ¹³C), mass and elemental anal.The DFT calculations were analyzed for the selected compounds by applying the DFT/B3LYP/6-311++G(d, p) method.The drug-likeness predictions were disclosed for the synthesized compoundsThe in vitro biol. activities were disclosed for all the novel compoundsAmongst, the compound 7-methyl-3-(4-nitro phenyl)-6-(pyridin-4-yl)-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole showed excellent biol. activity with IC₅₀ value 10.21± 0.80μg/mL, 10.21± 0.42μg/mL, and 20.46± 0.05μg/mL for anti-TB, antioxidant and antidiabetic activities resp.Further, the synthesized compounds were taken for the in silico mol. modeling against mycobacterium tuberculosis enoyl reductase (INHA) (PDB ID: 4TZK), cytochrome c peroxidase (PDB id: 2x08), and Human maltase-glucoamylase (PDB: 2QMJ).

100 Deals associated with Potassium Aminobenzoate

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