2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine | 777-64-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine
• 英文别名: 2-(3-bromo-4-methoxyphenyl)-N'-hydroxyethanimidamide
• CAS: 777-64-0
• 化学式: C₉H₁₁BrN₂O₂
• 分子量: 259.103
• InChiKey: YVLVPYKHWGSIRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  67.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine 、 丁炔二酸二甲酯 以 氯仿 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  RNase H Active Site Inhibitors of Human Immunodeficiency Virus Type 1 Reverse Transcriptase: Design, Biochemical Activity, and Structural Information

  摘要：

  Pyrimidinol carboxylic acids were designed as inhibitors of HIV-1 RNase H function. These molecules can coordinate to two divalent metal ions in the RNase H active site. Inhibition of enzymatic activity was measured in a biochemical assay, but no antiviral effect was observed. Binding wits demonstrated via a solid state structure of the isolated p15-Ec domain of HIV-1 RT showing inhibitor and two Mn(II) ions bound to the RNase H active site.

  DOI：

  10.1021/jm900597q
• 作为产物：
  描述：

  3-溴-4-甲氧基苯乙腈 在 盐酸羟胺 、 potassium hydroxide 作用下， 以 甲醇 为溶剂， 反应 17.0h， 生成 2-(3-Bromo-4-methoxy-phenyl)-N-hydroxy-acetamidine
  参考文献：
  名称：

  RNase H Active Site Inhibitors of Human Immunodeficiency Virus Type 1 Reverse Transcriptase: Design, Biochemical Activity, and Structural Information

  摘要：

  Pyrimidinol carboxylic acids were designed as inhibitors of HIV-1 RNase H function. These molecules can coordinate to two divalent metal ions in the RNase H active site. Inhibition of enzymatic activity was measured in a biochemical assay, but no antiviral effect was observed. Binding wits demonstrated via a solid state structure of the isolated p15-Ec domain of HIV-1 RT showing inhibitor and two Mn(II) ions bound to the RNase H active site.

  DOI：

  10.1021/jm900597q