3-Chloromethyl-1,4-dihydro-chromeno[4,3-c]pyrazole | 169155-68-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3-Chloromethyl-1,4-dihydro-chromeno[4,3-c]pyrazole
• CAS: 169155-68-4
• 化学式: C₁₁H₉ClN₂O
• 分子量: 220.658
• InChiKey: MJBXUKAEOZXUQW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.71
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  37.91
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1-(4-甲氧基苯基)哌嗪 、 3-Chloromethyl-1,4-dihydro-chromeno[4,3-c]pyrazole 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 以53%的产率得到3-[4-(4-Methoxy-phenyl)-piperazin-1-ylmethyl]-1,4-dihydro-chromeno[4,3-c]pyrazole
  参考文献：
  名称：

  Substituted pyrazoles as novel selective ligands for the human dopamine D 4 receptor

  摘要：

  Two novel series of 3-(heterocyclylmethyl)pyrazoles have been synthesised and evaluated as ligands for the human dopamine D-4 receptor. Compounds in series I (exemplified by 8k) have a phenyl ring joined to the 4-position of the pyrazole while those in series II (exemplified by 15j) have a 5-phenyl ring linked by a saturated chain to the 4-position of the pyrazole. Both series supplied compounds with excellent affinity for the human D-4 and good selectivity over other dopamine receptors. Excellent selectivity over calcium, sodium, and potassium ion channels was also achieved. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00134-5
• 作为产物：
  描述：

  2,3-二氢苯并吡喃-4-酮 在 lithium aluminium tetrahydride 、 草酰氯 、 盐酸肼 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 反应 8.0h， 生成 3-Chloromethyl-1,4-dihydro-chromeno[4,3-c]pyrazole
  参考文献：
  名称：

  Substituted pyrazoles as novel selective ligands for the human dopamine D 4 receptor

  摘要：

  Two novel series of 3-(heterocyclylmethyl)pyrazoles have been synthesised and evaluated as ligands for the human dopamine D-4 receptor. Compounds in series I (exemplified by 8k) have a phenyl ring joined to the 4-position of the pyrazole while those in series II (exemplified by 15j) have a 5-phenyl ring linked by a saturated chain to the 4-position of the pyrazole. Both series supplied compounds with excellent affinity for the human D-4 and good selectivity over other dopamine receptors. Excellent selectivity over calcium, sodium, and potassium ion channels was also achieved. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00134-5