4-(4-氨基丁基)苯甲酸甲酯 | 141019-02-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(4-氨基丁基)苯甲酸甲酯
• 英文名称: methyl 4-(4-aminobutyl)benzoate
• 英文别名: Benzoic acid, 4-(4-aminobutyl)-, methyl ester
• CAS: 141019-02-5
• 化学式: C₁₂H₁₇NO₂
• 分子量: 207.272
• InChiKey: USTMGHLYMCBVIS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(4-氨基丁基)苯甲酸甲酯 在 甲醇 、 sodium hydroxide 、 水 、 盐酸 作用下， 以 水 为溶剂， 反应 48.0h， 生成 p-(4-Aminobutyl)-benzoesaeure
  参考文献：
  名称：

  Methods of reducing risk of infection from pathogens with soluble amide and ester pyrazinoylguanidine sodium channel blockers

  摘要：

  预防性治疗方法旨在保护个人和/或群体免受空气传播病原体感染。具体来说，提供了预防性治疗方法，包括向处于风险暴露或已暴露于一种或多种空气传播病原体的人群中的一个或多个成员施用钠通道阻滞剂或其药用盐。这些病原体可能来自自然源或有意向环境释放病原体。

  公开号：

  US20070021439A1
• 作为产物：
  描述：

  4-(4-羟基丁基)苯甲酸甲酯 在 吡啶 、 sodium azide 、 水 、 三苯基膦 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-(4-氨基丁基)苯甲酸甲酯
  参考文献：
  名称：

  Design, Synthesis, and Structure−Activity Relationships of Novel 2-Substituted Pyrazinoylguanidine Epithelial Sodium Channel Blockers:  Drugs for Cystic Fibrosis and Chronic Bronchitis

  摘要：

  Amiloride (1), the prototypical epithelial sodium channel (ENaC) blocker, has been administered with limited success as aerosol therapy for improving pulmonary function in patients with the genetic disorder cystic fibrosis. This study was conducted to synthesize and identify more potent, less reversible ENaC blockers, targeted for aerosol therapy and possessing minimal systemic renal activity. A series of novel 2-substituted acylguanidine analogues of amiloride were synthesized and evaluated for potency and reversibility on bronchial ENaC. All compounds tested were more potent and less reversible at blocking sodium-dependent shortcircuit current than amiloride. Compounds 30-34 showed the greatest potency on ENaC with IC50 values below 10 nM. A regioselective difference in potency was found (compounds 30, 39, and 40), whereas no stereospecific (compounds 33, 34) difference in potency on ENaC was displayed. Lead compound 32 was 102-fold more potent and 5-fold less reversible than amiloride and displayed the lowest IC50 value ever reported for an ENaC blocker.

  DOI：

  10.1021/jm051134w

文献信息

• Novel 5-desmethylene analogs of 5,10-dideaza-5,6,7,8-tetrahydrofolic acid as potential anticancer agents
  作者：Edward C. Taylor、Paul Gillespie、Mona Patel

  DOI：10.1021/jo00037a047

  日期：1992.5

  The synthesis and biological activity of novel 5-desmethylene analogues of 5,10-dideaza-5,6,7,8-tetrahydrofolic acid (DDATHF), a potent antitumor agent presently undergoing clinical trials, are described. These compounds are representative of a new series of optically pure analogues of DDATHF.