6-amino-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one | 256417-74-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 6-amino-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
• 英文别名: 6-amino-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
• CAS: 256417-74-0
• 化学式: C₁₄H₁₁F₃N₂O₂
• 分子量: 296.249
• InChiKey: VDIITAKKODSJCW-UHFFFAOYSA-N

物化性质

• 沸点：
  374.6±42.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1H-苯并三唑-1-甲醇 、 6-amino-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 4-Cyclopropylethynyl-6-methylamino-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
  参考文献：
  名称：

  Synthesis and evaluation of benzoxazinones as HIV-1 reverse transcriptase inhibitors. Analogs of Efavirenz (SUSTIVATM)

  摘要：

  Two series of benzoxazinones differing in the aromatic substitution pattern were prepared and evaluated as HIV-1 reverse transcriptase inhibitors. The 5-fluoro (5a-d) and 6-nitro (5e-h) substituted compounds displayed activity comparable or better than Efavirenz, the lead structure of the series. (C) 1999 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00565-x
• 作为产物：
  描述：

  4-Cyclopropylethynyl-6-nitro-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one 在 盐酸 、 铁粉 作用下， 以 甲醇 为溶剂， 反应 0.3h， 生成 6-amino-4-cyclopropylethynyl-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
  参考文献：
  名称：

  Synthesis and evaluation of benzoxazinones as HIV-1 reverse transcriptase inhibitors. Analogs of Efavirenz (SUSTIVATM)

  摘要：

  Two series of benzoxazinones differing in the aromatic substitution pattern were prepared and evaluated as HIV-1 reverse transcriptase inhibitors. The 5-fluoro (5a-d) and 6-nitro (5e-h) substituted compounds displayed activity comparable or better than Efavirenz, the lead structure of the series. (C) 1999 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00565-x

文献信息

• Reagents for detecting efavirenz
  申请人：Ghoshal Mitali

  公开号：US20050131216A1

  公开（公告）日：2005-06-16

  The invention provides derivatives of efavirenz and methods of making derivatives of efavirenz. The derivatives include immunogenic compounds for producing antibodies to efavirenz and labeled efavirenz tracers. These compounds are useful in immunoassay methods for determining efavirenz.

  本发明提供了艾法韦仑的衍生物及其制备方法。这些衍生物包括用于产生针对艾法韦仑的抗体的免疫原性化合物和标记的艾法韦仑示踪剂。这些化合物在免疫测定方法中用于确定艾法韦仑。
• REAGENTS FOR DETECTING EFAVIRENZ
  申请人：Ghoshal Mitali

  公开号：US20080227959A1

  公开（公告）日：2008-09-18

  The invention provides derivatives of efavirenz and methods of making derivatives of efavirenz. The derivatives include immunogenic compounds for producing antibodies to efavirenz and labeled efavirenz tracers. These compounds are useful in immunoassay methods for determining efavirenz.

  本发明提供了埃法韦仑（efavirenz）的衍生物及其制备方法。这些衍生物包括用于产生针对埃法韦仑的抗体的免疫原性化合物和标记的埃法韦仑示踪剂。这些化合物在测定埃法韦仑的免疫测定方法中是有用的。
• Antibodies for detecting efavirenz
  申请人：Roche Diagnostics GmbH

  公开号：EP1542012B8

  公开（公告）日：2009-09-23
• US7420043B2
  申请人：——

  公开号：US7420043B2

  公开（公告）日：2008-09-02
• Synthesis and evaluation of benzoxazinones as HIV-1 reverse transcriptase inhibitors. Analogs of Efavirenz (SUSTIVATM)
  作者：Mona Patel、Robert J. McHugh、Beverly C. Cordova、Ronald M. Klabe、Susan Erickson-Viitanen、George L. Trainor、Soo S. Ko

  DOI：10.1016/s0960-894x(99)00565-x

  日期：1999.11

  Two series of benzoxazinones differing in the aromatic substitution pattern were prepared and evaluated as HIV-1 reverse transcriptase inhibitors. The 5-fluoro (5a-d) and 6-nitro (5e-h) substituted compounds displayed activity comparable or better than Efavirenz, the lead structure of the series. (C) 1999 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.