2-[4-(4-hydroxyphenylsulfanyl)phenyl]isouronium chloride | 1073524-80-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-[4-(4-hydroxyphenylsulfanyl)phenyl]isouronium chloride
• 英文别名: [4-(4-Hydroxyphenyl)sulfanylphenyl] carbamimidate;hydrochloride
• CAS: 1073524-80-7
• 化学式: C₁₃H₁₂N₂O₂S*ClH
• 分子量: 296.777
• InChiKey: PSVHFFOAZFKYIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.24
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  105
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,3-di(tert-butoxycarbonyl)-2-[4-(4-hydroxyphenylsulfanyl)phenyl]isourea 在 三氟乙酸 、 水 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 以92%的产率得到2-[4-(4-hydroxyphenylsulfanyl)phenyl]isouronium chloride
  参考文献：
  名称：

  Novel synthesis and pharmacological evaluation as α2-adrenoceptor ligands of O-phenylisouronium salts

  摘要：

  The synthesis of nine new mono- and bis-O-phenylisouronium compounds ( 2, 6b-10b and 12b-14b) and their Boc-protected isourea precursors (2a, 6a-10a and 12a-14a) is described. The carbodiimide 4, which was formed, had been suggested as the reactive intermediate species and driving force of the reaction. All final substrates were tested as potential alpha(2)-ARs ligands in human brain tissue by means of radioligand binding experiments and were compared to the potential antidepressant 1, as well as other related guanidine containing derivatives. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2008.07.033

文献信息

• Novel synthesis and pharmacological evaluation as α2-adrenoceptor ligands of O-phenylisouronium salts
  作者：Áine Goonan、Amila Kahvedžić、Fernando Rodriguez、Padraic S. Nagle、Thomas McCabe、Isabel Rozas、Amaia M. Erdozain、J. Javier Meana、Luis F. Callado

  DOI：10.1016/j.bmc.2008.07.033

  日期：2008.9

  The synthesis of nine new mono- and bis-O-phenylisouronium compounds ( 2, 6b-10b and 12b-14b) and their Boc-protected isourea precursors (2a, 6a-10a and 12a-14a) is described. The carbodiimide 4, which was formed, had been suggested as the reactive intermediate species and driving force of the reaction. All final substrates were tested as potential alpha(2)-ARs ligands in human brain tissue by means of radioligand binding experiments and were compared to the potential antidepressant 1, as well as other related guanidine containing derivatives. (C) 2008 Elsevier Ltd. All rights reserved.