2-(1-Ethyl-1-methyl-propyl)-5-(4-fluoro-phenyl)-isoxazol-2-ium; perchlorate | 918885-07-1

• 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: 2-(1-Ethyl-1-methyl-propyl)-5-(4-fluoro-phenyl)-isoxazol-2-ium; perchlorate
• 英文别名: 5-(4-Fluorophenyl)-2-(3-methylpentan-3-yl)-1,2-oxazol-2-ium perchlorate；5-(4-fluorophenyl)-2-(3-methylpentan-3-yl)-1,2-oxazol-2-ium;perchlorate
• CAS: 918885-07-1
• 化学式: C₁₅H₁₉FNO*ClO₄
• 分子量: 347.771
• InChiKey: FXOMOQNNVIXBHY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.85
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  91.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(1-Ethyl-1-methyl-propyl)-5-(4-fluoro-phenyl)-isoxazol-2-ium; perchlorate 、 乙二胺 以 二氯甲烷 为溶剂， 反应 1.33h， 生成 (Z)-3-(2-Amino-ethylamino)-3-(1-ethyl-1-methyl-propylamino)-1-(4-fluoro-phenyl)-propenone
  参考文献：
  名称：

  Identification and optimisation of 5-amino-7-aryldihydro-1,4-diazepines as 5-HT2A ligands

  摘要：

  A several series of low molecular weight 5-HT2A leads were identified from an analysis of HTS data, the exploration of SAR and optimization of one series using parallel synthesis are described, affording compound 22 (5-HT2A IC50 1.1 nM). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.08.108
• 作为产物：
  描述：

  5-(4-氟苯基)异恶唑 、 3-甲基-3-戊醇 在 高氯酸 作用下， 以 二氯甲烷 为溶剂， 生成 2-(1-Ethyl-1-methyl-propyl)-5-(4-fluoro-phenyl)-isoxazol-2-ium; perchlorate
  参考文献：
  名称：

  Identification and optimisation of 5-amino-7-aryldihydro-1,4-diazepines as 5-HT2A ligands

  摘要：

  A several series of low molecular weight 5-HT2A leads were identified from an analysis of HTS data, the exploration of SAR and optimization of one series using parallel synthesis are described, affording compound 22 (5-HT2A IC50 1.1 nM). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.08.108

文献信息

• Identification and optimisation of 5-amino-7-aryldihydro-1,4-diazepines as 5-HT2A ligands
  作者：Christopher J. Swain、Ana Teran、Marta Maroto、Angeles Cabello

  DOI：10.1016/j.bmcl.2006.08.108

  日期：2006.12

  A several series of low molecular weight 5-HT2A leads were identified from an analysis of HTS data, the exploration of SAR and optimization of one series using parallel synthesis are described, affording compound 22 (5-HT2A IC50 1.1 nM). (c) 2006 Elsevier Ltd. All rights reserved.