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The continuum in 5-fluorocytosine. toward salt formation

机译：5-氟胞嘧啶的连续体。趋于成盐

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摘要

5-Fluorocytosine (5-FC) was crystallized with complementary dicarboxylic acids, aiming to achieve a controlled synthesis of structures based on the ΔpK_a rule proposed in the salt-cocrystal continuum study and to provide structural information helpful in the comprehension of its supramolecularity. Although 5-FC tends to be basic, pK_a = 3.26, only three salts are reported. In this way, new 5-FC salts were obtained, the fumaric, maleic and oxalic ones, all crystallizing in the monoclinic space group P2_1/c. In the 5-FC oxalate and fumarate cases, the acid molecules are placed on an inversion center in a fashion that each half molecule exhibits one terminal donor-acceptor site, leading to the constitution of a 5-FC-acid-5-FC heterodimer. Such a heterodimer is observed in only one donor-acceptor site of the maleate of 5-FC, whose acid molecule exhibits a closed chain architecture. Infrared and Raman spectra recorded for the three compounds complement the salt characterization on the basis of the extent of proton transfer. Thermal analysis evidence that the salt formation decreases the melting point of the new compounds, ranking this molecule as a coformer candidate to improve the physical properties of other drugs.
机译：5-氟胞嘧啶（5-FC）与互补的二元羧酸结晶，目的是根据盐-共晶体连续研究中提出的ΔpK_a规则实现结构的受控合成，并提供有助于理解其超分子性的结构信息。尽管5-FC倾向于碱性，pK_a = 3.26，但仅报道了三种盐。以这种方式，获得了新的5-FC盐，富马酸盐，马来酸盐和草酸盐，它们全部在单斜空间群P2_1 / c中结晶。在5-FC草酸酯和富马酸酯的情况下，酸分子以每个半分子都显示一个末端供体-受体位点的方式放置在反转中心，从而导致5-FC-酸-5-FC异二聚体的组成。仅在5-FC的马来酸酯的供体-受体位点中观察到这种异二聚体，其酸分子显示出闭链结构。记录的这三种化合物的红外光谱和拉曼光谱根据质子转移的程度补充了盐的特征。热分析表明，盐的形成降低了新化合物的熔点，使该分子成为改善其他药物物理性质的辅助候选者。

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