| 1471134-69-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1471134-69-6
• 化学式: Br*C₆H₇NO₂S*C₆H₈NO₂S
• 分子量: 395.298
• InChiKey: SHSSMZMJTKEZSY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.47
• 重原子数：
  21.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  85.19
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  3-(carboxymethyl)-4-methylthiazole bromide sodium salt 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 5.0h， 以81%的产率得到
  参考文献：
  名称：

  Novel cross-link breaker based on zwitterion structure: Synthesis, structure and druggability studies

  摘要：

  It has been universally acknowledged that the increase in cardiac and vascular stiffness is due to the formation of advanced glycosylation end-products (AGEs). Research on the stable form of 3-(carboxymethyl)-4-methylthiazol bromide sodium salt (C6H7BrNNaO2S) showed that it had a notable effect on breaking the AGEs. Two compounds with novel structures, zwitterionic 3-(carboxymethyl)-4-methylthiazol (C6H7O2NS) and a dipolymer (C12H15O4N2S2Br) complex, were obtained. When compared with the forms of sodium salt and dipolymer, zwitterion had an obvious advantage in stability, solubility, synthesis and pH, which made the zwitterion a promising drug. The structure of sodium salt, dipolymer and zwitterion was comparatively analyzed by such methods as single crystal X-ray diffraction, ESI-MS, H-1 NMR, FT-IR and in situ IR. (C) 2013 The Authors. Published by Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.07.033