5-chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone | 76929-42-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 5-chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone
• 英文别名: 5-chloro-4-methoxy-2-phenyl-2H-pyridazin-3-one；5-chloro-4-methoxy-2-phenylpyridazin-3-one
• CAS: 76929-42-5
• 化学式: C₁₁H₉ClN₂O₂
• mdl: MFCD00814324
• 分子量: 236.658
• InChiKey: GRENYEBQTKKRGC-UHFFFAOYSA-N

物化性质

• 熔点：
  100-102 °C(Solv: hexane (110-54-3))
• 沸点：
  366.8±52.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  16
• 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：
  41.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  sodium methylate 、 5-chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone 生成 D咪唑并n
  参考文献：
  名称：

  KONECNY, V.;KOVAC, S.;VARKONDA, S., CHEM. PAP., CSSR, 1985, 39, N 4, 513-526

  摘要：

  DOI：
• 作为产物：
  描述：

  sodium methylate 、 1-苯基-4,5-二氯-6-哒酮 以 1,4-二氧六环 为溶剂， 反应 1.0h， 以72%的产率得到5-chloro-4-methoxy-2-phenyl-3(2H)-pyridazinone
  参考文献：
  名称：

  Suzuki reactions on chloropyridazinones: an easy approach towards arylated 3(2 H )-pyridazinones

  摘要：

  The synthesis of 4-aryl-5-methoxy-, 5-aryl-4-methoxy- and 4,5-diaryl-3(2H)-pyridazinones via Suzuki palladium-catalysed cross-coupling reactions with the corresponding chloro-3(2H)-pyridazinones is described. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(00)01100-5

文献信息

• Suzuki reactions on chloropyridazinones: an easy approach towards arylated 3(2 H )-pyridazinones
  作者：Bert U.W Maes、Omar R'kyek、Janez Košmrlj、Guy L.F Lemière、Eddy Esmans、Jef Rozenski、Roger A Dommisse、Achiel Haemers

  DOI：10.1016/s0040-4020(00)01100-5

  日期：2001.2

  The synthesis of 4-aryl-5-methoxy-, 5-aryl-4-methoxy- and 4,5-diaryl-3(2H)-pyridazinones via Suzuki palladium-catalysed cross-coupling reactions with the corresponding chloro-3(2H)-pyridazinones is described. (C) 2001 Elsevier Science Ltd. All rights reserved.
• Discovery and structure–activity relationship analysis of Staphylococcus aureus sortase A inhibitors
  作者：Nuttee Suree、Sung Wook Yi、William Thieu、Melanie Marohn、Robert Damoiseaux、Albert Chan、Michael E. Jung、Robert T. Clubb

  DOI：10.1016/j.bmc.2009.08.067

  日期：2009.10

  Methicillin resistant Staphylococcus aureus (MRSA) is a major health problem that has created a pressing need for new antibiotics. Compounds that inhibit the S. aureus SrtA sortase may function as potent anti-infective agents as this enzyme attaches virulence factors to the cell wall. Using high-throughput screening, we have identified several compounds that inhibit the enzymatic activity of the SrtA. A structure-activity relationship (SAR) analysis led to the identification of several pyridazinone and pyrazolethione analogs that inhibit SrtA with IC50 values in the sub-micromolar range. Many of these molecules also inhibit the sortase enzyme from Bacillus anthracis suggesting that they may be generalized sortase inhibitors. (C) 2009 Elsevier Ltd. All rights reserved.
• KONECNY, V.;KOVAC, S.;VARKONDA, S., CHEM. PAP., CSSR, 1985, 39, N 4, 513-526
  作者：KONECNY, V.、KOVAC, S.、VARKONDA, S.

  DOI：——

  日期：——