4-[3-(4-Fluorophenyl)-1,2-oxazol-5-yl]butanal | 457627-11-1

• 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-(4-Fluorophenyl)-1,2-oxazol-5-yl]butanal
• 英文别名: 4-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]butanal
• CAS: 457627-11-1
• 化学式: C₁₃H₁₂FNO₂
• 分子量: 233.242
• InChiKey: QUJBEYWNHRQWER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  二苯甲基哌嗪 、 4-[3-(4-Fluorophenyl)-1,2-oxazol-5-yl]butanal 在 molecular sieve 、 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 为溶剂， 生成 5-{4-[4-(diphenylmethyl)piperazinyl]butyl}-3-(4-fluorophenyl)isoxazole
  参考文献：
  名称：

  Design and synthesis of a piperazinylalkylisoxazole library for subtype selective dopamine receptor ligands

  摘要：

  A piperazinylbutylisoxazole libary was designed, synthesized and screened for the binding affinities to dopamine D-2, D-3, and D-4 receptors. Several ligands were identified to possess high binding affinity and selectivity for the D-3 and D-4 receptors over the D-2 receptor. Compounds 6s and 6t showed K-i values of 2.6 nM and 3.9 nM for the D-3 receptor with 46- and 50-fold selectivity over the D-3 receptor, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00179-8
• 作为产物：
  描述：

  syn-4-氟苯甲醛肟 在 吡啶 、 N-氯代丁二酰亚胺 、 silica gel 、 三乙胺 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.5h， 生成 4-[3-(4-Fluorophenyl)-1,2-oxazol-5-yl]butanal
  参考文献：
  名称：

  Design and synthesis of a piperazinylalkylisoxazole library for subtype selective dopamine receptor ligands

  摘要：

  A piperazinylbutylisoxazole libary was designed, synthesized and screened for the binding affinities to dopamine D-2, D-3, and D-4 receptors. Several ligands were identified to possess high binding affinity and selectivity for the D-3 and D-4 receptors over the D-2 receptor. Compounds 6s and 6t showed K-i values of 2.6 nM and 3.9 nM for the D-3 receptor with 46- and 50-fold selectivity over the D-3 receptor, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00179-8

文献信息

• Design and synthesis of a piperazinylalkylisoxazole library for subtype selective dopamine receptor ligands
  作者：Mi Young Cha、Byung Chul Choi、Kyung Ho Kang、Ae Nim Pae、Kung Il Choi、Yong Seo Cho、Hun Yeong Koh、Hee-Yoon Lee、Daeyoung Jung、Jae Yang Kong

  DOI：10.1016/s0960-894x(02)00179-8

  日期：2002.5

  A piperazinylbutylisoxazole libary was designed, synthesized and screened for the binding affinities to dopamine D-2, D-3, and D-4 receptors. Several ligands were identified to possess high binding affinity and selectivity for the D-3 and D-4 receptors over the D-2 receptor. Compounds 6s and 6t showed K-i values of 2.6 nM and 3.9 nM for the D-3 receptor with 46- and 50-fold selectivity over the D-3 receptor, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.