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Structure of a 4-nitroso-5-aminopyrazole and its salts: Tautomerism, protonation, and E/Z isomerism

AuthorsHolschbach, Marcus H.; Sanz, Dionisia; Claramunt, Rosa M.; Infantes, L. CSIC ORCID; Motherwell, Sam; Raithby, Paul R.; Jimeno, M. Luisa; Herrero, David; Alkorta, Ibon CSIC ORCID; Jagerovic, Nadine CSIC ORCID ; Elguero, José CSIC ORCID
Issue Date2003
PublisherAmerican Chemical Society
CitationJournal of Organic Chemistry 68 : 8831-8837 (2003)
AbstractThe structures of 1-benzyl-4-nitroso-5-aminopyrazole (1) and its hydrochloride (1H+) have been determined in the solid state and in solution in DMSO, methanol, and ethanol. The free base exists in solution as a mixture of amino/nitroso tautomers 2a and 2b rather than in the imino/oxime tautomers 3. The conjugated cation 1H+ results from the protonation of the nitroso group. X-ray crystallography showed that both amino hydrogen atoms of 2a form NHâââOdN hydrogen bonds: one is intramolecular, the other links adjacent molecules in an infinite chain.
Publisher version (URL)http://dx.doi.org/10.1021/jo034833u
Appears in Collections:(CENQUIOR) Artículos
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