2-[2,4-二(三氟甲基)苯基]-2-氧代乙酸乙酯 | 306936-81-2

• 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: 2-[2,4-二(三氟甲基)苯基]-2-氧代乙酸乙酯
• 英文名称: (2,4-Bis-trifluoromethyl-phenyl)-oxo-acetic acid ethyl ester
• 英文别名: Ethyl 2-(2,4-bis(trifluoromethyl)phenyl)-2-oxoacetate；ethyl 2-[2,4-bis(trifluoromethyl)phenyl]-2-oxoacetate
• CAS: 306936-81-2
• 化学式: C₁₂H₈F₆O₃
• 分子量: 314.184
• InChiKey: JVYSHMWTBQPDAB-UHFFFAOYSA-N

物化性质

• 沸点：
  283.3±40.0 °C(Predicted)
• 密度：
  1.399±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  21
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  9

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S24/25
• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  2-[2,4-二(三氟甲基)苯基]-2-氧代乙酸乙酯 在 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 (2,4-Bis-trifluoromethyl-phenyl)-[(5-chloro-2-methoxy-phenyl)-hydrazono]-acetic acid
  参考文献：
  名称：

  The synthesis and structure–activity relationships of 1,3-diaryl 1,2,4-(4 H )-triazol-5-ones: A new class of calcium-dependent, large conductance, potassium (maxi-k) channel opener targeted for urge urinary incontinence

  摘要：

  A series of 1,3-diaryl 1,2,4-(4H)-triazol-5-ones was prepared and shown by electrophysiological analysis to activate a cloned maxi-K channel mSlo (or hSlo) expressed in Xenopus laevis oocytes. The effects of these structurally novel maxi-K channel openers on bladder contractile function were studied in vitro using isolated rat bladder strips pre-contracted with carbachol. Several 1,3-diaryl l,2,4-(4H)-triazol-5-one derivatives were found to be potent smooth muscle relaxants but this activity did not completely correlate with maxi-K channel opening. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00099-9
• 作为产物：
  描述：

  草酸二乙酯 、 2,4-双(三氟甲基)溴苯 在 magnesium 作用下， 以 乙醚 为溶剂， 生成 2-[2,4-二(三氟甲基)苯基]-2-氧代乙酸乙酯
  参考文献：
  名称：

  The synthesis and structure–activity relationships of 1,3-diaryl 1,2,4-(4 H )-triazol-5-ones: A new class of calcium-dependent, large conductance, potassium (maxi-k) channel opener targeted for urge urinary incontinence

  摘要：

  A series of 1,3-diaryl 1,2,4-(4H)-triazol-5-ones was prepared and shown by electrophysiological analysis to activate a cloned maxi-K channel mSlo (or hSlo) expressed in Xenopus laevis oocytes. The effects of these structurally novel maxi-K channel openers on bladder contractile function were studied in vitro using isolated rat bladder strips pre-contracted with carbachol. Several 1,3-diaryl l,2,4-(4H)-triazol-5-one derivatives were found to be potent smooth muscle relaxants but this activity did not completely correlate with maxi-K channel opening. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00099-9

文献信息

• The synthesis and structure–activity relationships of 1,3-diaryl 1,2,4-(4 H )-triazol-5-ones: A new class of calcium-dependent, large conductance, potassium (maxi-k) channel opener targeted for urge urinary incontinence
  作者：Piyasena Hewawasam、Matthew Erway、George Thalody、Harvey Weiner、Christopher G Boissard、Valentin K Gribkoff、Nicholas A Meanwell、Nicholas Lodge、John E Starrett, Jr

  DOI：10.1016/s0960-894x(02)00099-9

  日期：2002.4

  A series of 1,3-diaryl 1,2,4-(4H)-triazol-5-ones was prepared and shown by electrophysiological analysis to activate a cloned maxi-K channel mSlo (or hSlo) expressed in Xenopus laevis oocytes. The effects of these structurally novel maxi-K channel openers on bladder contractile function were studied in vitro using isolated rat bladder strips pre-contracted with carbachol. Several 1,3-diaryl l,2,4-(4H)-triazol-5-one derivatives were found to be potent smooth muscle relaxants but this activity did not completely correlate with maxi-K channel opening. (C) 2002 Elsevier Science Ltd. All rights reserved.