Descriptors for Edaravone; studies on its structure, and prediction of properties

Literature solubilities and NMR and IR studies have been used to obtain properties or descriptors of edaravone. These show that edaravone has a significant hydrogen bond acidity so that it must exist in solution partly as the OH and NH forms, as found by Freyer et al. Descriptors have been assigned to the keto form which has a low hydrogen bond acidity, and which is the dominant form in nonpolar solvents. Physicochemical properties of the keto form can be been calculated such as solubilities in nonpolar solvents, partition coefficients from water to nonpolar solvents, and partition coefficients from air to biological phases. •Solubilities and NMR and IR studies used to obtain descriptors of edaravone.•Edaravone has a significant hydrogen bond acidity.•In solution partly as the OH and NH form.•Descriptors assigned to the keto form.•Physicochemical properties of the keto form calculated.