5-(3-氯-苯磺酰基甲基)-异恶唑-3-羧酸乙酯 | 823220-20-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 5-(3-氯-苯磺酰基甲基)-异恶唑-3-羧酸乙酯
• 英文名称: 5-(3-Chloro-benzenesulfonylmethyl)-isoxazole-3-carboxylic acid ethyl ester
• 英文别名: ethyl 5-[(3-chlorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylate
• CAS: 823220-20-8
• 化学式: C₁₃H₁₂ClNO₅S
• 分子量: 329.761
• InChiKey: SGQGTWVAFWCQIU-UHFFFAOYSA-N

物化性质

• 沸点：
  558.8±50.0 °C(Predicted)
• 密度：
  1.407±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.48
• 重原子数：
  21.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  86.47
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5-(3-氯-苯磺酰基甲基)-异恶唑-3-羧酸乙酯 在 氢氧化钾 、 盐酸羟胺 作用下， 以 甲醇 为溶剂， 生成 5-(3-chloro-benzenesulfonylmethyl)-isoxazole-3-carboxylic acid hydroxyamide
  参考文献：
  名称：

  Isoxazole-3-hydroxamic acid derivatives as peptide deformylase inhibitors and potential antibacterial agents

  摘要：

  A series of isoxazole-3-hydroxamic acid derivatives has been identified as a new class of small, nonpeptidic inhibitors of peptide deformylase (PDF). The synthesis, enzyme inhibition and preliminary investigation of the binding mode of this potential antibacterial compounds are reported. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.087
• 作为产物：
  描述：

  3-氯苯硫酚 在 potassium carbonate 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 5-(3-氯-苯磺酰基甲基)-异恶唑-3-羧酸乙酯
  参考文献：
  名称：

  Isoxazole-3-hydroxamic acid derivatives as peptide deformylase inhibitors and potential antibacterial agents

  摘要：

  A series of isoxazole-3-hydroxamic acid derivatives has been identified as a new class of small, nonpeptidic inhibitors of peptide deformylase (PDF). The synthesis, enzyme inhibition and preliminary investigation of the binding mode of this potential antibacterial compounds are reported. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.09.087

文献信息

• Isoxazole-3-hydroxamic acid derivatives as peptide deformylase inhibitors and potential antibacterial agents
  作者：Patrizia Calí、Lars Nærum、Seema Mukhija、Anders Hjelmencrantz

  DOI：10.1016/j.bmcl.2004.09.087

  日期：2004.12

  A series of isoxazole-3-hydroxamic acid derivatives has been identified as a new class of small, nonpeptidic inhibitors of peptide deformylase (PDF). The synthesis, enzyme inhibition and preliminary investigation of the binding mode of this potential antibacterial compounds are reported. (C) 2004 Elsevier Ltd. All rights reserved.