1-(2-氨基-5-氯-3-甲氧基苯基)-2,2,2-三氟乙烷酮 | 205756-22-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-(2-氨基-5-氯-3-甲氧基苯基)-2,2,2-三氟乙烷酮
• 英文名称: 2'-amino-5'-chloro-3'-methoxy-2,2,2-trifluoroacetophenone
• 英文别名: 4-Chloro-2-trifluoroacetyl-6-methoxyaniline；1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
• CAS: 205756-22-5
• 化学式: C₉H₇ClF₃NO₂
• 分子量: 253.608
• InChiKey: UTPZPJCLOXKMQI-UHFFFAOYSA-N

物化性质

• 沸点：
  306.7±42.0 °C(Predicted)
• 密度：
  1.444±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿、二氯甲烷、乙酸乙酯、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  52.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(2-氨基-5-氯-3-甲氧基苯基)-2,2,2-三氟乙烷酮 在 咪唑 、 三溴化硼 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(2-Amino-5-chloro-3-(t-butyldimethylsilyloxy)-phenyl)-4-cyclopropyl-1,1,1-trifluoro-3-butyn-2-ol
  参考文献：
  名称：

  Synthesis and biological activities of potential metabolites of the non-nucleoside reverse transcriptase inhibitor Efavirenz

  摘要：

  Studies on the biotransformation of the clinically important non-nucleoside reverse transcriptase inhibitor efavirenz have shown that oxidation and secondary conjugation are important components of the processing of this molecule in vivo. We have synthesized metabolites of efavirenz to confirm their structure and to evaluate their activity as antivirals. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00012-9
• 作为产物：
  描述：

  4-氯-2-甲氧基苯胺 在 盐酸 、 仲丁基锂 、 三乙胺 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 二氯甲烷 为溶剂， 生成 1-(2-氨基-5-氯-3-甲氧基苯基)-2,2,2-三氟乙烷酮
  参考文献：
  名称：

  Synthesis and biological activities of potential metabolites of the non-nucleoside reverse transcriptase inhibitor Efavirenz

  摘要：

  Studies on the biotransformation of the clinically important non-nucleoside reverse transcriptase inhibitor efavirenz have shown that oxidation and secondary conjugation are important components of the processing of this molecule in vivo. We have synthesized metabolites of efavirenz to confirm their structure and to evaluate their activity as antivirals. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00012-9

文献信息

• 4,4-disubstitued-1,4-dihydro-2H-3,1-benzoxazin-2-ones useful as HIV
  申请人：DuPont Pharmaceuticals Company

  公开号：US05874430A1

  公开（公告）日：1999-02-23

  The present invention relates to benzoxazinones of formula I: ##STR1## or stereoisomeric forms or mixtures, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of HIV reverse transcriptase, and to pharmaceutical compositions and diagnostic kits comprising the same, methods of using the same for treating viral infection or as an assay standard or reagent, and intermediates and processes for making the same.

  本发明涉及式I的苯并噁唑酮：##STR1##或其立体异构体或混合物，或其药学上可接受的盐形式，其作为HIV逆转录酶抑制剂的用途，以及包含相同的药物组合物和诊断试剂盒，用于治疗病毒感染或作为测定标准或试剂的方法，以及制备相同的中间体和工艺。
• 4,4-disubstituted-1, 4-dihydro-2H-3, 1-benzoxazin-2-ones useful as HIV reverse transcriptase inhibitors and intermediates and processes for making the same
  申请人：——

  公开号：US20020040138A1

  公开（公告）日：2002-04-04

  The present invention relates to benzoxazinones of formula I: 1 or stereoisomeric forms or mixtures, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of HIV reverse transcriptase, and to pharmaceutical compositions and diagnostic kits comprising the same, methods of using the same for treating viral infection or as an assay standard or reagent, and intermediates and processes for making the same.

  本发明涉及公式I的苯并噁唑酮：1或其立体异构体或混合物，或其药学上可接受的盐形式，其用作HIV反转录酶的抑制剂，以及包含其的制药组合物和诊断试剂盒，使用其的治疗病毒感染的方法或用作检测标准或试剂，以及制造其的中间体和过程。
• 4,4-disubstituted-1,4-dihydro-2h-3,1-benzoxazin-2-ones useful as HIV reverse transcriptase inhibitors and intermediates and processes for making the same
  申请人：DuPont Pharmaceuticals Company

  公开号：US06303780B1

  公开（公告）日：2001-10-16

  The present invention relates to benzoxazinones of formula I: or stereoisomeric forms or mixtures, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of HIV reverse transcriptase, and to pharmaceutical compositions and diagnostic kits comprising the same, methods of using the same for treating viral infection or as an assay standard or reagent, and intermediates and processes for making the same.

  本发明涉及公式I的苯并噁唑酮，或其立体异构体或混合物，或其药学上可接受的盐形式，其作为HIV反转录酶的抑制剂有用，以及包含它们的制药组合物和诊断试剂盒，使用它们的方法用于治疗病毒感染或作为测定标准或试剂，以及制备它们的中间体和方法。
• 4,4-disubstituted-1,4-dihydro-2H-3,1-benzoxazin-2-ones useful as HIV
  申请人：DuPont Pharmaceutical Company

  公开号：US06140499A1

  公开（公告）日：2000-10-31

  The present invention relates to benzoxazinones of formula I: ##STR1## or stereoisomeric forms or mixtures, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of HIV reverse transcriptase, and to pharmaceutical compositions and diagnostic kits comprising the same, methods of using the same for treating viral infection or as an assay standard or reagent, and intermediates and processes for making the same.

  本发明涉及式I的苯并噁唑酮：##STR1## 或其立体异构体或混合物，或其药学上可接受的盐形式，其作为HIV反转录酶的抑制剂有用，以及包含它们的制药组合物和诊断试剂盒，使用它们治疗病毒感染的方法或作为测定标准或试剂，以及制备它们的中间体和方法。
• 4,4-disubstituted-1,4-dihydro-2H-3,1-benzoxazin-2-ones useful as HIV reverse transcriptase inhibitors and processes for making the same
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP1359147A1

  公开（公告）日：2003-11-05

  The present invention relates to benzoxazinones of formula I, or stereoisomeric forms or mixtures, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of HIV reverse transcriptase, and to pharmaceutical compositions and diagnostic kits comprising the same, methods of using same for treating viral infection or as an assay standard or reagent, and intermediates and processes for making the same.

  本发明涉及式 I 的苯并恶嗪酮类化合物、 或立体异构体形式或混合物，或其药学上可接受的盐形式，它们可用作 HIV 逆转录酶的抑制剂，还涉及包含这些物质的药物组合物和诊断试剂盒、使用这些物质治疗病毒感染或用作检测标准或试剂的方法，以及制造这些物质的中间体和工艺。