2-[(二甲基氨基)甲基]-6-硝基苯酚 | 69245-76-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-[(二甲基氨基)甲基]-6-硝基苯酚
• 英文名称: 2-((dimethylamino)methyl)-6-nitrophenol
• 英文别名: 2-[(Dimethylazaniumyl)methyl]-6-nitrophenolate
• CAS: 69245-76-7
• 化学式: C₉H₁₂N₂O₃
• mdl: MFCD00297083
• 分子量: 196.206
• InChiKey: SMDHMIAGXJYMKY-UHFFFAOYSA-N

物化性质

• 熔点：
  162-164 °C(Solv: ethanol (64-17-5))
• 沸点：
  269.3±25.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)
• 溶解度：
  >29.4 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  69.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[(二甲基氨基)甲基]-6-硝基苯酚 在 platinum(IV) oxide 、 氢气 作用下， 以 甲醇 为溶剂， 反应 10.0h， 生成 2-amino-6-((dimethylamino)methyl)phenol
  参考文献：
  名称：

  2-Aminobenzoxazole ligands of the hepatitis C virus internal ribosome entry site

  摘要：

  2-Aminobenzoxazoles have been synthesized as ligands for the hepatitis C virus (HCV) internal ribosome entry site (IRES) RNA. The compounds were designed to explore the less basic benzoxazole system as a replacement for the core scaffold in previously discovered benzimidazole viral translation inhibitors. Structure-activity relationships in the target binding of substituted benzoxazole ligands were investigated. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.05.088
• 作为产物：
  描述：

  3-硝基水杨醛 、 二甲胺 在 sodium diacetoxy(acetyl)boranuide 作用下， 以 四氢呋喃 、 1,2-二氯乙烷 为溶剂， 反应 4.25h， 以96%的产率得到2-[(二甲基氨基)甲基]-6-硝基苯酚
  参考文献：
  名称：

  2-Aminobenzoxazole ligands of the hepatitis C virus internal ribosome entry site

  摘要：

  2-Aminobenzoxazoles have been synthesized as ligands for the hepatitis C virus (HCV) internal ribosome entry site (IRES) RNA. The compounds were designed to explore the less basic benzoxazole system as a replacement for the core scaffold in previously discovered benzimidazole viral translation inhibitors. Structure-activity relationships in the target binding of substituted benzoxazole ligands were investigated. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.05.088

文献信息

• 2-Aminobenzoxazole ligands of the hepatitis C virus internal ribosome entry site
  作者：Kevin D. Rynearson、Brian Charrette、Christopher Gabriel、Jesus Moreno、Mark A. Boerneke、Sergey M. Dibrov、Thomas Hermann

  DOI：10.1016/j.bmcl.2014.05.088

  日期：2014.8

  2-Aminobenzoxazoles have been synthesized as ligands for the hepatitis C virus (HCV) internal ribosome entry site (IRES) RNA. The compounds were designed to explore the less basic benzoxazole system as a replacement for the core scaffold in previously discovered benzimidazole viral translation inhibitors. Structure-activity relationships in the target binding of substituted benzoxazole ligands were investigated. (C) 2014 Elsevier Ltd. All rights reserved.