4-(1H-pyrrol-2-ylmethylideneamino)benzoic acid | 80525-79-7

• 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-(1H-pyrrol-2-ylmethylideneamino)benzoic acid
• CAS: 80525-79-7
• 化学式: C₁₂H₁₀N₂O₂
• 分子量: 214.224
• InChiKey: GUNWGJIMPXOHIH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  65.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-氨基丙酸甲酯盐酸盐 、 4-(1H-pyrrol-2-ylmethylideneamino)benzoic acid 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 51.0h， 生成
  参考文献：
  名称：

  The Synthesis of Novel Methotrexate-like Compounds

  摘要：

  Methotrexate (MTX) is a folate antagonist used in treatment of several chronic inflammatory and neoplastic conditions. In this study, new MTX-like compounds that may-be potential anticancer agents were synthesized and their structures were determined by IR, UV, GC-MS, H-1 NMR, and C-13 NMR spectra. Also, in this study, a series structurally related to MTX or folate analogous compounds were evaluated whether they have inhibitory properties on the dihydrofolate reductase activity (DHFR).

  DOI：

  10.1007/s00706-007-0716-0
• 作为产物：
  描述：

  2-吡咯甲醛 、 对氨基苯甲酸 以 乙醇 为溶剂， 生成 4-(1H-pyrrol-2-ylmethylideneamino)benzoic acid
  参考文献：
  名称：

  The Synthesis of Novel Methotrexate-like Compounds

  摘要：

  Methotrexate (MTX) is a folate antagonist used in treatment of several chronic inflammatory and neoplastic conditions. In this study, new MTX-like compounds that may-be potential anticancer agents were synthesized and their structures were determined by IR, UV, GC-MS, H-1 NMR, and C-13 NMR spectra. Also, in this study, a series structurally related to MTX or folate analogous compounds were evaluated whether they have inhibitory properties on the dihydrofolate reductase activity (DHFR).

  DOI：

  10.1007/s00706-007-0716-0

文献信息

• The Synthesis of Novel Methotrexate-like Compounds
  作者：Naki Çolak、Yılmaz Yıldırır、Mustafa Kavutcu、Nilhan Nurlu

  DOI：10.1007/s00706-007-0716-0

  日期：2007.12

  Methotrexate (MTX) is a folate antagonist used in treatment of several chronic inflammatory and neoplastic conditions. In this study, new MTX-like compounds that may-be potential anticancer agents were synthesized and their structures were determined by IR, UV, GC-MS, H-1 NMR, and C-13 NMR spectra. Also, in this study, a series structurally related to MTX or folate analogous compounds were evaluated whether they have inhibitory properties on the dihydrofolate reductase activity (DHFR).