6-氯-1-(2-甲氧基苯基)-1-己酮 | 501083-60-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 6-氯-1-(2-甲氧基苯基)-1-己酮
• 英文名称: 6-chloro-1-(2-methoxyphenyl)-1-hexanone
• 英文别名: 6-Chloro-1-(2-methoxyphenyl)-1-oxohexane；6-chloro-1-(2-methoxyphenyl)hexan-1-one
• CAS: 501083-60-9
• 化学式: C₁₃H₁₇ClO₂
• 分子量: 240.73
• InChiKey: LYBPMHGYJUGMND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2914700090

反应信息

• 作为反应物：
  描述：

  6-氯-1-(2-甲氧基苯基)-1-己酮 在 氢溴酸 作用下， 以 水 、 乙腈 为溶剂， 反应 4.0h， 生成 6-(4-Cyclohexyl-piperazin-1-yl)-1-(2-hydroxy-phenyl)-hexan-1-one
  参考文献：
  名称：

  Synthesis and Structure−Affinity Relationships of 1-[ω-(4-Aryl-1-piperazinyl)alkyl]-1-aryl Ketones as 5-HT₇ Receptor Ligands

  摘要：

  Structural requirements for 5-HT7 receptor affinity and selectivity over that for the 5-HT1A receptor were studied on a series of 1-[omega-(4-aryl-1-piperazinyl)alkyl] - I-aryl ketones. The presence of a hydroxy or methoxy substituent on aryl ketone moiety, alkyl chain length, and the nature of N-1-piperazine substituent were explored. 6-[4-(3-Benzisoxazolyl)-l-piperazinyl]-1-(2-hydroxyphenyl)-1-hexanone (40) and its methoxy analogue 43 exhibited high 5-HT7 receptor affinities (K-i = 2.93 nM and 0.90 nM, respectively) and agonist properties when tested for 5-HT7 receptor-mediated relaxation of substance P-induced guinea-pig ileum contraction.

  DOI：

  10.1021/jm020994z
• 作为产物：
  描述：

  5-氯-N-戊基溴化镁 在 jones reagent 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 反应 3.0h， 生成 6-氯-1-(2-甲氧基苯基)-1-己酮
  参考文献：
  名称：

  Synthesis and Structure−Affinity Relationships of 1-[ω-(4-Aryl-1-piperazinyl)alkyl]-1-aryl Ketones as 5-HT₇ Receptor Ligands

  摘要：

  Structural requirements for 5-HT7 receptor affinity and selectivity over that for the 5-HT1A receptor were studied on a series of 1-[omega-(4-aryl-1-piperazinyl)alkyl] - I-aryl ketones. The presence of a hydroxy or methoxy substituent on aryl ketone moiety, alkyl chain length, and the nature of N-1-piperazine substituent were explored. 6-[4-(3-Benzisoxazolyl)-l-piperazinyl]-1-(2-hydroxyphenyl)-1-hexanone (40) and its methoxy analogue 43 exhibited high 5-HT7 receptor affinities (K-i = 2.93 nM and 0.90 nM, respectively) and agonist properties when tested for 5-HT7 receptor-mediated relaxation of substance P-induced guinea-pig ileum contraction.

  DOI：

  10.1021/jm020994z

文献信息

• Synthesis and Structure−Affinity Relationships of 1-[ω-(4-Aryl-1-piperazinyl)alkyl]-1-aryl Ketones as 5-HT₇ Receptor Ligands
  作者：Roberto Perrone、Francesco Berardi、Nicola A. Colabufo、Enza Lacivita、Marcello Leopoldo、Vincenzo Tortorella

  DOI：10.1021/jm020994z

  日期：2003.2.1

  Structural requirements for 5-HT7 receptor affinity and selectivity over that for the 5-HT1A receptor were studied on a series of 1-[omega-(4-aryl-1-piperazinyl)alkyl] - I-aryl ketones. The presence of a hydroxy or methoxy substituent on aryl ketone moiety, alkyl chain length, and the nature of N-1-piperazine substituent were explored. 6-[4-(3-Benzisoxazolyl)-l-piperazinyl]-1-(2-hydroxyphenyl)-1-hexanone (40) and its methoxy analogue 43 exhibited high 5-HT7 receptor affinities (K-i = 2.93 nM and 0.90 nM, respectively) and agonist properties when tested for 5-HT7 receptor-mediated relaxation of substance P-induced guinea-pig ileum contraction.