2-Bromo-N-(4-chloro-2-methyl-phenyl)-acetamide | 916595-46-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-Bromo-N-(4-chloro-2-methyl-phenyl)-acetamide
• 英文别名: 2-Bromo-N-(4-chloro-2-methylphenyl)acetamide
• CAS: 916595-46-5
• 化学式: C₉H₉BrClNO
• mdl: MFCD15208607
• 分子量: 262.534
• InChiKey: MDWISFLENCYYSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 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：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2924299090

反应信息

• 作为反应物：
  描述：

  2-Bromo-N-(4-chloro-2-methyl-phenyl)-acetamide 、 苦豆碱 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 12N-N'-(4-chloro-2-methylphenyl)carbamoylmethyl aloperine
  参考文献：
  名称：

  Discovery and evolution of 12N-substituted aloperine derivatives as anti-SARS-CoV-2 agents through targeting late entry stage

  摘要：

  DOI：

  10.1016/j.bioorg.2021.105196
• 作为产物：
  描述：

  溴乙酰溴 、 4-氯-2-甲基苯胺 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 2-Bromo-N-(4-chloro-2-methyl-phenyl)-acetamide
  参考文献：
  名称：

  Synthesis and biological evaluations of sulfanyltriazoles as novel HIV-1 non-nucleoside reverse transcriptase inhibitors

  摘要：

  A novel sulfanyltriazole was discovered as an HIV-1 non-nucleoside reverse transcriptase inhibitor via HTS using a cell-based assay. Chemical modifications and molecular modeling studies were carried out to establish its SAR and understand its interactions with the enzyme. These modifications led to the identification of sulfanyltriazoles with low nanomolar potency for inhibiting HIV-1 replication and promising activities against selected NNRTI resistant mutants. These novel and potent sulfanyltriazoles could serve as advanced leads for further optimization. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.096

文献信息

• Synthesis and biological evaluations of sulfanyltriazoles as novel HIV-1 non-nucleoside reverse transcriptase inhibitors
  作者：Zhiwei Wang、Baogen Wu、Kelli L. Kuhen、Badry Bursulaya、Truc N. Nguyen、Deborah G. Nguyen、Yun He

  DOI：10.1016/j.bmcl.2006.05.096

  日期：2006.8

  A novel sulfanyltriazole was discovered as an HIV-1 non-nucleoside reverse transcriptase inhibitor via HTS using a cell-based assay. Chemical modifications and molecular modeling studies were carried out to establish its SAR and understand its interactions with the enzyme. These modifications led to the identification of sulfanyltriazoles with low nanomolar potency for inhibiting HIV-1 replication and promising activities against selected NNRTI resistant mutants. These novel and potent sulfanyltriazoles could serve as advanced leads for further optimization. (c) 2006 Elsevier Ltd. All rights reserved.
• Discovery and evolution of 12N-substituted aloperine derivatives as anti-SARS-CoV-2 agents through targeting late entry stage
  作者：Kun Wang、Jia–Jing Wu、Xin–Zhang、Qing–Xuan Zeng、Na Zhang、Wei–Jin Huang、Sheng Tang、Yan–Xiang Wang、Wei–Jia Kong、You–Chun Wang、Ying–Hong Li、Dan–Qing Song

  DOI：10.1016/j.bioorg.2021.105196

  日期：2021.10