1-[2-(三氟甲基)苯基]-1,3-丁烷二酮 | 134301-24-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-[2-(三氟甲基)苯基]-1,3-丁烷二酮
• 英文名称: 1-(2-Trifluoromethyl-phenyl)-butane-1,3-dione
• 英文别名: 1-[2-(Trifluoromethyl)phenyl]butane-1,3-dione
• CAS: 134301-24-9
• 化学式: C₁₁H₉F₃O₂
• 分子量: 230.186
• InChiKey: IYKWXHHGWGTFIX-UHFFFAOYSA-N

物化性质

• 沸点：
  281.5±40.0 °C(Predicted)
• 密度：
  1.246±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-[2-(三氟甲基)苯基]-1,3-丁烷二酮 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 生成 2,4,6-Trioxo-6-(2-(trifluoromethyl)phenyl)hexanoic acid
  参考文献：
  名称：

  Triketoacid inhibitors of HIV-integrase: A new chemotype useful for probing the integrase pharmacophore

  摘要：

  Integrase is one of three enzymes expressed by HIV and represents a validated target for therapy. This study reports on the discovery of a new triketoacid-based chemotype that selectively inhibits the strand transfer reaction of HIV-integrase. SAR studies showed that the template binds to integrase in a manner similar to the diketoacid-based inhibitors. Moreover, comparison of the new chemotype to two different diketoacid templates led us to propose two aryl-binding domains in the inhibitor binding site. This information was used to design a new diketoacid template with improved activity against the enzyme. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.010
• 作为产物：
  描述：

  邻三氟甲基苯乙酮 、 乙酸乙酯 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 生成 1-[2-(三氟甲基)苯基]-1,3-丁烷二酮
  参考文献：
  名称：

  Triketoacid inhibitors of HIV-integrase: A new chemotype useful for probing the integrase pharmacophore

  摘要：

  Integrase is one of three enzymes expressed by HIV and represents a validated target for therapy. This study reports on the discovery of a new triketoacid-based chemotype that selectively inhibits the strand transfer reaction of HIV-integrase. SAR studies showed that the template binds to integrase in a manner similar to the diketoacid-based inhibitors. Moreover, comparison of the new chemotype to two different diketoacid templates led us to propose two aryl-binding domains in the inhibitor binding site. This information was used to design a new diketoacid template with improved activity against the enzyme. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.03.010

文献信息

• Metal‐Free Cascade Annulation Approach for Modular Assembly of Alkynyl/Benzoyl Functionalized Quinolines
  作者：Qiang Tang、Meng Yuan、Jiahui Duan、Keke Xu、Ruxue Li、Mengqing Xie、Shuwen Kong、Xinwei He、Yongjia Shang

  DOI：10.1002/ejoc.202101285

  日期：2022.2.4

  A concise and efficient method for the synthesis of alkynyl/benzoyl-functionalized quinolines through TfOH-promoted cascade 1,4-conjugate addition/intramolecular annulation/aromatization process is established.

  建立了一种通过TfOH促进的级联1,4-共轭加成/分子内环化/芳构化过程合成炔基/苯甲酰基官能化喹啉的简洁有效的方法。
• Isoxazoles herbicides
  申请人：RHONE POULENC AGRICULTURE LTD.

  公开号：EP0418175A2

  公开（公告）日：1991-03-20

  Compounds of formula wherein R¹ represents: an optionally substituted alkyl, alkenyl, or alkynyl group ; or an optionally substituted cycloalkyl group; or an optionally substituted cycloalkenyl group ; or a group such as aryl, aralkyl, COOR³, COR³, CN, NO², NR³R⁴, OR⁵, halogen atom. R2 represents a group such as NO², CN, R⁵, S(O)mR⁵, SO₂NR³R⁴, COOR³, COR³, CONR³R⁴, CSNR³R⁴, OR⁵, or alkyl substituted by OR⁵, or a halogen atom. R³ and R⁴ represent H or an optionally substituted alkyl. R⁵ represents an optionally substituted alkyl m represents zero, 1 or 2 n represents an integer from 1 to 5 p represents zero or 1 and agriculturally acceptable salts thereof. The herbicidal composition comprising these compounds and their application to crop protection.

  式的化合物 其中 R¹ 代表 任选取代的烷基、烯基或炔基；或任选取代的环烷基；或任选取代的环烯基；或芳基、芳烷基、COOR³、COR³、CN、NO²、NR³R⁴、OR⁵、卤素原子等基团。 R2 代表一个基团，如 NO²、CN、R⁵、S(O)mR⁵、SO₂NR³R⁴、COOR³、COR³、CONR³R⁴、CSNR³R⁴、OR⁵，或被 OR⁵ 取代的烷基，或卤素原子。 R³ 和 R⁴ 代表 H 或任选取代的烷基。 R⁵ 代表任选取代的烷基 m 代表零、1 或 2 n 代表 1 至 5 的整数 p 代表 0 或 1 及其农业上可接受的盐类。由这些化合物组成的除草组合物及其在作物保护中的应用。
• US5656573A
  申请人：——

  公开号：US5656573A

  公开（公告）日：1997-08-12
• US5650533A
  申请人：——

  公开号：US5650533A

  公开（公告）日：1997-07-22
• US5747424A
  申请人：——

  公开号：US5747424A

  公开（公告）日：1998-05-05