4-[3-(2-Amino-phenyl)-thioureidomethyl]-benzoic acid methyl ester | 727992-70-3

• 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-[3-(2-Amino-phenyl)-thioureidomethyl]-benzoic acid methyl ester
• CAS: 727992-70-3
• 化学式: C₁₆H₁₇N₃O₂S
• 分子量: 315.396
• InChiKey: VVZOYDKXTUJAFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.54
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  76.38
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-[3-(2-Amino-phenyl)-thioureidomethyl]-benzoic acid methyl ester 在 1,2,3,4,5,6,7,8-八硫杂环辛烷 、 potassium carbonate 、 mercury(II) oxide 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-{[1-(4-Chloro-benzyl)-1H-benzoimidazol-2-ylamino]-methyl}-benzoic acid methyl ester
  参考文献：
  名称：

  Benzimidazoles as new potent and selective DP antagonists for the treatment of allergic rhinitis

  摘要：

  A series of 2-substituted N-benzyl benzimidazole containing molecules has been synthesized and its structure-activity relationship for the human DP receptor has been evaluated. Selective DP antagonists with nanomolar potency for the DP receptor were identified in this novel series of benzimidazoles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.005
• 作为产物：
  描述：

  4-氨甲基苯甲酸甲酯 在 咪唑 作用下， 以 乙腈 为溶剂， 生成 4-[3-(2-Amino-phenyl)-thioureidomethyl]-benzoic acid methyl ester
  参考文献：
  名称：

  Benzimidazoles as new potent and selective DP antagonists for the treatment of allergic rhinitis

  摘要：

  A series of 2-substituted N-benzyl benzimidazole containing molecules has been synthesized and its structure-activity relationship for the human DP receptor has been evaluated. Selective DP antagonists with nanomolar potency for the DP receptor were identified in this novel series of benzimidazoles. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.005