2-(2-氯-6-氟苄基)-4,5-二氯吡嗪-3-(2H-)-酮 | 175135-45-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 2-(2-氯-6-氟苄基)-4,5-二氯吡嗪-3-(2H-)-酮
• 中文别名: 2-(2-氯-6-氟苄基)-4,5-二氯哒嗪-3-(2H-)-酮
• 英文名称: 4,5-Dichloro-2-(2-chloro-6-fluorobenzyl)pyridazin-3(2H)-one
• 英文别名: 4,5-dichloro-2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
• CAS: 175135-45-2
• 化学式: C₁₁H₆Cl₃FN₂O
• mdl: MFCD00067774
• 分子量: 307.539
• InChiKey: HBPHPFABRZLERP-UHFFFAOYSA-N

物化性质

• 熔点：
  137 °C
• 沸点：
  362.7±52.0 °C(Predicted)
• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 安全说明：
  S26,S37/39

反应信息

• 作为反应物：
  描述：

  2-(2-氯-6-氟苄基)-4,5-二氯吡嗪-3-(2H-)-酮 在 sodium azide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 Ethyl 11-[(2-chloro-6-fluorophenyl)methyl]-8-(3-ethoxy-3-oxopropyl)-7,10-dioxo-2,3,4,8,11,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,12-tetraene-5-carboxylate
  参考文献：
  名称：

  One-pot synthesis of [1,2,3]triazole-fused pyrazinopyridazindione tricycles by a ‘click and activate’ approach

  摘要：

  Substituted [1,2,3]triazole-fused pyrazinopyridazindione tricycles were synthesized in a four-component, stepwise condensation. The key step in this one-pot process was a thermal [3+2] triazole formation which activated the adjacent position and set the stage for a subsequent tandem nucleophilic aromatic substitution/cyclization sequence. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2011.11.030

文献信息

• A “Click and Activate” Approach in One-Pot Synthesis of a Triazolyl-Pyridazinone Library
  作者：Wenyuan Qian、David Winternheimer、Jennifer Allen

  DOI：10.1021/ol200183b

  日期：2011.4.1

  A "click and activate" strategy was designed and executed in a four-component, stepwise condensation that led to a trisubstituted triazolyl-pyridazinone library. This one-pot process included regioselective azide substitution at 2-substituted-4,5-dichloropyridazinones, followed by a Cu(l) catalyzed triazole formation which triggered subsequent nucleophilic substitution at the neighboring position to achieve three points of diversity.
• ANTIMICROBIAL AGENTS AND SCREENING METHODS
  申请人：PRESIDENT AND FELLOWS OF HARVARD COLLEGE

  公开号：US20170173008A1

  公开（公告）日：2017-06-22

  Disclosed herein are antibacterial and antimicrobial compositions and methods of use. Also disclosed are screening assays for identification of an agent that specifically inhibits DsbB or bVKOR. Such methods are useful, for example, in identifying antibacterial and antimicrobial agents and compositions.
• One-pot synthesis of [1,2,3]triazole-fused pyrazinopyridazindione tricycles by a ‘click and activate’ approach
  作者：Wenyuan Qian、David Winternheimer、Albert Amegadzie、Jennifer Allen

  DOI：10.1016/j.tetlet.2011.11.030

  日期：2012.1

  Substituted [1,2,3]triazole-fused pyrazinopyridazindione tricycles were synthesized in a four-component, stepwise condensation. The key step in this one-pot process was a thermal [3+2] triazole formation which activated the adjacent position and set the stage for a subsequent tandem nucleophilic aromatic substitution/cyclization sequence. (C) 2011 Published by Elsevier Ltd.