A new 1 : 1 cocrystal of lamotrigine and 1,2,3,6-hydrophthalimide: discovery, characterization, and construction of ternary phase diagrams,CrystEngComm

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A new 1 : 1 cocrystal of lamotrigine and 1,2,3,6-hydrophthalimide: discovery, characterization, and construction of ternary phase diagrams
CrystEngComm ( IF 2.6 ) Pub Date : 2020-03-02 , DOI: 10.1039/d0ce00178c
Wenjie Kuang _{1,

2,

3,

4,

5} , Shaochang Ji _{5,

6,

7} , Yufeng Wei _{7,

8,

9} , Jinyan Zhang _{1,

2,

3,

4,

5} , Ping Lan _{1,

2,

3,

4,

5}

Affiliation

A 1 : 1 cocrystal of lamotrigine (LAM) and 1,2,3,6-hydrophthalimide (HPHT) was successfully synthesized for the first time and was characterized by XRD (powder and single-crystal X-ray diffraction), FT-IR, DSC and TG. Molecular Hirshfeld surfaces and the corresponding two-dimensional (2D) fingerprint plots have been evaluated and Hirshfeld surface analysis indicated that hydrogen bonds (N⋯H and O⋯H) mainly constitute the connection between the cocrystal molecules. The ternary phase diagrams (TPDs) of LAM–HPHT in isobutanol were constructed at 293.15 K and 313.15 K. The results indicated that as the temperature increases, the pure LAM–HPHT cocrystal preparation region became larger without changing TPD shape. Meanwhile, the solubility of LAM–HPHT in isobutanol was measured, and the solubility product (K_sp) and solution complexation (K₁₁) constants were proposed to illustrate the solubility of LAM–HPHT. The result indicated that K_sp gradually increases while K₁₁ decreases with the cocrystal solubility increasing. The dissolution results indicated that LAM–HPHT was found to exhibit improved aqueous solubility when compared to pure LAM. The stability study demonstrated that LAM–HPHT was much more stable than the original LAM crystal under the condition of 98% RH (25 °C) or 85% RH (25 °C).

中文翻译：

拉莫三嗪和1,2,3,6-氢邻苯二甲酰亚胺的新1：1共晶体：发现，表征和构建三元相图

首次成功合成了拉莫三嗪（LAM）和1,2,3,6-氢邻苯二甲酰亚胺（HPHT）的1：1晶体，并通过XRD（粉末和单晶X射线衍射），FT-IR进行了表征，DSC和TG。已评估了分子的Hirshfeld表面和相应的二维（2D）指纹图，并且Hirshfeld表面分析表明，氢键（N andH和O⋯H）主要构成了共晶分子之间的连接。在293.15 K和313.15 K下建立了LAM-HPHT在异丁醇中的三元相图（TPDs）。结果表明，随着温度的升高，纯LAM-HPHT共晶制备区域变大，而TPD形状不变。同时，测定了LAM–HPHT在异丁醇中的溶解度，并得出了溶解度积（K _sp）和溶液络合常数（K ₁₁）被提出来说明LAM-HPHT的溶解度。结果表明，随着共晶溶解度的增加，K _sp逐渐增大，而K ₁₁减小。溶出度结果表明，与纯LAM相比，发现LAM-HPHT的水溶性有所改善。稳定性研究表明，在98％RH（25°C）或85％RH（25°C）的条件下，LAM–HPHT比原始LAM晶体稳定得多。

更新日期：2020-04-24

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