Sadowski, M.; Synkiewicz-Musialska, B.; Kula, K. (1E,3E)-1,4-Dinitro-1,3-butadiene—Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation. Molecules2024, 29, 542.
Sadowski, M.; Synkiewicz-Musialska, B.; Kula, K. (1E,3E)-1,4-Dinitro-1,3-butadiene—Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation. Molecules 2024, 29, 542.
Sadowski, M.; Synkiewicz-Musialska, B.; Kula, K. (1E,3E)-1,4-Dinitro-1,3-butadiene—Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation. Molecules2024, 29, 542.
Sadowski, M.; Synkiewicz-Musialska, B.; Kula, K. (1E,3E)-1,4-Dinitro-1,3-butadiene—Synthesis, Spectral Characteristics and Computational Study Based on MEDT, ADME and PASS Simulation. Molecules 2024, 29, 542.
Abstract
Currently, the chemistry of conjugated nitrodienes is becoming more and more popular. These molecules are successfully applied in cycloaddition to synthesize six-membered rings in Diels-Alder reactions. Nitrodienes can be also applied to obtain bis-compounds in [3+2] cycloaddition. Moreover, the presence of a nitro group in the structure provides a possibility of further modification of the products. The simplest symmetrical representative of conjugated nitrodienes is (1E,3E)-1,4-dinitro-1,3-butadiene. Although the first mentions of the compound date back to the early 1950s, the compound has not yet been examined thoroughly enough. Therefore, in this article a comprehensive study of (1E,3E)-1,4-dinitro-1,3-butadiene has been described. For this purpose, an experimental study including synthesis process as well as spectral characteristic has been conducted. So as to better understand the properties of this compound a computational study of reactivity indices based on MEDT and also assessment of pharmacokinetics and biological activity according to ADME and PASS methodologies have been made. On this basis, some future application trends of (1E,3E)-1,4-dinitro-1,3-butadiene have been proposed.
Chemistry and Materials Science, Organic Chemistry
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