Structural and Electronic Comparative Analysis of Aminopyridazines Showing Anti-GABA Activity. Crystal Structure of 2-(Carboxy-3'-Propyl)-3-Amino-6-Cyclohexylpyridazinium Bromide. Ab initio Mulliken Population Analysis of the 6-Phenyl-Substituted analog compared to GABA

Thierry Boulanger, Daniel Vercauteren, Guy Evrard, François Durant

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    Résumé

    The crystal structure of 2-(carboxy-3'-propyl)-3-amino-6-cyclohexylpyridazin-
    ium bromide has been determined by single-crystal X-ray diffraction techniques
    and refined by full-matrix least squares. The compound crystallized in the tri-
    clinic space group P ]- with a = 10.275(1), b = 11.215(1), c = 7.082(1) A,
    c~ = 91.84(1),/3 = 102.21(1), 3~ = 106.77(1) ~ and Z = 2. Final R-factor is
    0.045. The main structural results are v e ~ similar to the ones observed for the
    6-phenyl analog. These two compounds are GABA-A antagonists. Ab initio
    molecular orbital calculations, with STO-3G and 4-31G basis sets, suggest that
    the exocyclic nitrogen accurately mimics the nitrogen atom of GABA
    langue originaleAnglais
    Pages (de - à)561-573
    Nombre de pages13
    journalJournal of Crystallographic and Spectrosccopic Research
    Volume17
    Numéro de publication5
    Les DOIs
    Etat de la publicationPublié - 1987

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