4-amino-N-(thiazol-2-yl)benzenesulfonamide glutarate | 1537917-63-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-amino-N-(thiazol-2-yl)benzenesulfonamide glutarate
• CAS: 1537917-63-7
• 化学式: C₅H₈O₄*C₉H₉N₃O₂S₂
• 分子量: 387.437
• InChiKey: NVEUHUCXWUFZNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.85
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  159.68
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  戊二酸 、 磺胺噻唑 反应 1.0h， 生成 4-amino-N-(thiazol-2-yl)benzenesulfonamide glutarate
  参考文献：
  名称：

  Mechanochemical Reaction of Sulfathiazole with Carboxylic Acids: Formation of a Cocrystal, a Salt, and Coamorphous Solids

  摘要：

  The anhydrous solvent-free mechanochemical reaction of sulfathiazole, STZ, polymorphs I, III, and V with 10 carboxylic acids was monitored by powder X-ray diffraction (PXRD), attenuated total reflectance infrared (ATR-IR), and near-infrared (NIR) spectroscopy. A 1:1 cocrystal was observed with glutaric acid and the strongest acid, oxalic acid, gave a 1:1 salt. A principal components analysis of the glutaric acid NIR data showed that forms I and V proceeded to the cocrystal, but that form III transformed to form IV before cocrystal formation. The oxalic acid salt was formed via complete amorphization. The crystal structures of the cocrystal and the salt were determined. Sulfathiazole comilled with L-tartaric and citric acids gave coamorphous systems that were stable at 10% RH for up to 28 days. Comilling sulfathiazole with DL-malic acid gave mixtures of form V and the amorphous form.

  DOI：

  10.1021/cg401673z