Iodine salts of the pharmaceutical compound agomelatine: the effect of the symmetric H-bond on amide protonation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00465888" target="_blank" >RIV/68378271:_____/16:00465888 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/C6CE00304D" target="_blank" >http://dx.doi.org/10.1039/C6CE00304D</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/C6CE00304D" target="_blank" >10.1039/C6CE00304D</a>

Result language
angličtina
Original language name
Iodine salts of the pharmaceutical compound agomelatine: the effect of the symmetric H-bond on amide protonation
Original language description
Three structurally different iodides of agomelatine were synthesized: agomelatine hydriodide trihydrate (AGI), agomelatine hemitriiodide (AG2I3) and agomelatine hemitriiodide iodine (AGI2). Their structures were solved from single-crystal X-ray diffraction data. In all of the structures, the agomelatine molecule was positively charged. Specifically, the amide oxygen was protonated, and in two of the structures (AG2I3 and AGI2), a symmetric hydrogen bond was formed. However, agomelatine is an amidic compound, and since amides are generally considered as neutral, in addition to SXRD, we present dat a from solid state NMR and the ΔpKa calculation to support the proton transfer and the salt formation.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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