Microwave accelerated Knoevenagel condensation approach: Synthesis, characterization, ADMET and PASS studies of some novel α, β- unsaturated dinitriles and cyanoester.
Keywords:
Knoevenagel condensation, malononitrile, Cyanoester, Spectral characterization, ; ADMET, PASS predictionAbstract
Aromatic aldehydes performed a reaction with active methylene compounds, particularly malononitrile and ethyl cyanoacetate, to produce α, β-unsaturated dinitriles (1-2) as well as cyanoester (3). This was accomplished through a Knoevenagel condensation facilitated by microwave exposure and ammonium acetate in solvent free condition. The process was remarkably quick, completing in 30 seconds with yields of 97-99%. The resulting compounds were analyzed using FT-IR and ¹H NMR, and their physicochemical, pharmacological, and toxicity profiles were investigated through ADMET and PASS forecasts. Our research demonstrates a solvent-free microwave-assisted Knoevenagel method that produces high yields of α, β-unsaturated dinitriles and cyanoesters, and in silico ADMET and PASS studies highlighted their pharmacological potential and safety.
The Chittagong Univ. J. Sci. 46(1): 126-136, 2025
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Copyright (c) 2025 Md Mosharef Hossain Bhuiyan, Sanowar Kabir, Emranul Kabir
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