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Descriptors for Edaravone; Studies on its Structure, and Prediction of Properties

Liu, Xiangli
; 
Aghamohammadi, Amin
; ; 
Abraham, R.J.
; 
Acree, W.E. Jr
; 
Abraham, M.H.
Publication Date
15/06/2021
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Keywords
Edaravone, Solubility, Abraham descriptors, Hydrogen bond acidity, NMR, IR
Rights
© 2021 Elsevier. Reproduced in accordance with the publisher's self-archiving policy. This manuscript version is made available under the CC-BY-NC-ND 4.0 license (https://creativecommons.org/licenses/by-nc-nd/4.0/)
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Peer-Reviewed
Yes
Open Access status
openAccess
Accepted for publication
27/02/2021
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Life Sciences Publications
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Abstract
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.
URI
http://hdl.handle.net/10454/18403
Version
Accepted manuscript
Citation
Liu X, Aghamohammadi A, Afarinkia K et al (2021) Descriptors for Edaravone; Studies on its Structure, and Prediction of Properties. Journal of Molecular Liquids. 332: 115821.
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Link to Version of Record
https://doi.org/10.1016/j.molliq.2021.115821
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Article
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