1,3-Butanedione, 1-(2,5-dichlorophenyl)- | 55748-81-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3-Butanedione, 1-(2,5-dichlorophenyl)-
• 英文别名: 1-(2,5-dichlorophenyl)butane-1,3-dione
• CAS: 55748-81-7
• 化学式: C₁₀H₈Cl₂O₂
• mdl: MFCD09996740
• 分子量: 231.078
• InChiKey: NRCBFTJBSHQGSK-UHFFFAOYSA-N

物化性质

• 沸点：
  315.0±32.0 °C(Predicted)
• 密度：
  1.320±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,3-Butanedione, 1-(2,5-dichlorophenyl)- 在 ammonium hydroxide 、 溴 作用下， 以 氯仿 、 水 、 丙酮 为溶剂， 反应 48.0h， 生成 (2E)-1-(2,5-dichlorophenyl)-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylidene)ethanone
  参考文献：
  名称：

  Hablouj; Robert; Panouse, European Journal of Medicinal Chemistry, 1986, vol. 21, # 6, p. 499 - 504

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-二氯苯甲酸乙酯 、 丙酮 在 sodium hydride 作用下， 以 正己烷 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 19.0h， 生成 1,3-Butanedione, 1-(2,5-dichlorophenyl)-
  参考文献：
  名称：

  2-(1H-Pyrazol-1-yl)acetic acids as chemoattractant receptor-homologous molecule expressed on Th2 lymphocytes (CRTh2) antagonists

  摘要：

  In this manuscript, the synthesis and biological activity of a series of pyrazole acetic acid derivatives as CRTh2 antagonists is presented. Biological evaluation in vitro revealed that the pyrazole core showed in several cases a different structure activity relationship (SAR) to that of related indole acetic acid. A potent series of ortho-sulfonyl benzyl substituents was found, from which compounds 27 and 63 were advanced to in vivo profiling. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.10.072

文献信息

• Hablouj; Robert; Panouse, European Journal of Medicinal Chemistry, 1986, vol. 21, # 6, p. 499 - 504
  作者：Hablouj、Robert、Panouse、et al.

  DOI：——

  日期：——
• 2-(1H-Pyrazol-1-yl)acetic acids as chemoattractant receptor-homologous molecule expressed on Th2 lymphocytes (CRTh2) antagonists
  作者：Miriam Andrés、Mónica Bravo、Maria Antonia Buil、Marta Calbet、Marcos Castillo、Jordi Castro、Peter Eichhorn、Manel Ferrer、Martin D. Lehner、Imma Moreno、Richard S. Roberts、Sara Sevilla

  DOI：10.1016/j.ejmech.2013.10.072

  日期：2014.1

  In this manuscript, the synthesis and biological activity of a series of pyrazole acetic acid derivatives as CRTh2 antagonists is presented. Biological evaluation in vitro revealed that the pyrazole core showed in several cases a different structure activity relationship (SAR) to that of related indole acetic acid. A potent series of ortho-sulfonyl benzyl substituents was found, from which compounds 27 and 63 were advanced to in vivo profiling. (C) 2013 Elsevier Masson SAS. All rights reserved.