Methyl 2-[3-chloro-4-(hydroxyiminomethyl)phenyl]acetate | 870194-53-9

• 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: Methyl 2-[3-chloro-4-(hydroxyiminomethyl)phenyl]acetate
• 英文别名: methyl 2-[3-chloro-4-(hydroxyiminomethyl)phenyl]acetate
• CAS: 870194-53-9
• 化学式: C₁₀H₁₀ClNO₃
• 分子量: 227.647
• InChiKey: WTEPRDPXHOETJR-UHFFFAOYSA-N

物化性质

• 沸点：
  325.6±37.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  58.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Methyl 2-[3-chloro-4-(hydroxyiminomethyl)phenyl]acetate 在 盐酸 、 N-氯代丁二酰亚胺 、 双(三甲基硅烷基)氨基钾 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.5h， 生成 (3-Chloro-4-{4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-5-isopropyl-isoxazol-3-yl}-phenyl)-acetic acid methyl ester
  参考文献：
  名称：

  3,4,5-Trisubstituted isoxazoles as novel PPARδ agonists: Part 1

  摘要：

  We report the identification of a novel series of trisubstituted isoxazoles as PPAR activators from a high-throughput screen. A series of structural optimizations led to improved efficacy and excellent functional receptor selectivity for PPAR delta. The isoxazoles represent a series of agonists which display a scaffold that lies outside the typical PPAR agonist motif. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.055
• 作为产物：
  描述：

  3-氯-4-羟基苯乙酸甲酯 在 镍 四(三苯基膦)钯 、 甲酸 、 盐酸羟胺 、 sodium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 45.0h， 生成 Methyl 2-[3-chloro-4-(hydroxyiminomethyl)phenyl]acetate
  参考文献：
  名称：

  3,4,5-Trisubstituted isoxazoles as novel PPARδ agonists: Part 1

  摘要：

  We report the identification of a novel series of trisubstituted isoxazoles as PPAR activators from a high-throughput screen. A series of structural optimizations led to improved efficacy and excellent functional receptor selectivity for PPAR delta. The isoxazoles represent a series of agonists which display a scaffold that lies outside the typical PPAR agonist motif. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.055

文献信息

• 3,4,5-Trisubstituted isoxazoles as novel PPARδ agonists: Part 1
  作者：Robert Epple、Ross Russo、Mihai Azimioara、Christopher Cow、Yongping Xie、Xing Wang、John Wityak、Don Karanewsky、Andrea Gerken、Maya Iskandar、Enrique Saez、H. Martin Seidel、Shin-Shay Tian

  DOI：10.1016/j.bmcl.2006.05.055

  日期：2006.8

  We report the identification of a novel series of trisubstituted isoxazoles as PPAR activators from a high-throughput screen. A series of structural optimizations led to improved efficacy and excellent functional receptor selectivity for PPAR delta. The isoxazoles represent a series of agonists which display a scaffold that lies outside the typical PPAR agonist motif. (c) 2006 Elsevier Ltd. All rights reserved.