1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-benzimidazole | 804550-95-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-benzimidazole
• 英文别名: 1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]benzimidazole
• CAS: 804550-95-6
• 化学式: C₁₃H₁₆N₂O₂
• 分子量: 232.282
• InChiKey: OFHSYUMTBVRALK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  36.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-benzimidazole 在 溶剂黄146 作用下， 以 水 为溶剂， 反应 1.0h， 以97%的产率得到3-(1H-苯并咪唑-1-基)-1,2-丙烷二醇
  参考文献：
  名称：

  Benzimidazole-Derived ATP Analogues as Potential Glutamine Synthetase Inhibitors

  摘要：

  A series of mono- and dihydroxyalkyl- and -alkyloxybenzimidazoles and their phosphorylated derivatives have been prepared as adenosine triphoshate analogues for investigation as potential M. Tb. glutamine synthetase inhibitors.

  DOI：

  10.1080/00397910903289263
• 作为产物：
  描述：

  4-(溴甲基)-2,2-二甲基-1,3-二氧戊环 、 苯并咪唑 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 18.25h， 生成 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1H-benzimidazole
  参考文献：
  名称：

  Benzimidazole-Derived ATP Analogues as Potential Glutamine Synthetase Inhibitors

  摘要：

  A series of mono- and dihydroxyalkyl- and -alkyloxybenzimidazoles and their phosphorylated derivatives have been prepared as adenosine triphoshate analogues for investigation as potential M. Tb. glutamine synthetase inhibitors.

  DOI：

  10.1080/00397910903289263

文献信息

• Basic compound, resist composition and patterning process
  申请人：Watanabe Takeru

  公开号：US20050008968A1

  公开（公告）日：2005-01-13

  Resist compositions comprising basic compounds having a benzimidazole skeleton and a polar functional group have an excellent resolution and an excellent focus margin and are useful in microfabrication using electron beams or deep-UV light.

  含有苯并咪唑骨架和极性功能基团的碱性化合物抗蚀组合物具有优异的分辨率和优异的焦点余量，适用于使用电子束或深紫外光微加工。
• Synthesis, crystal structure, DFT studies and catalytic activity of an N-(2,2-dimethyl-1,3-dioxolane-4yl-methyl)benzimidazole ruthenium(II) hydrate complex
  作者：Namık Özdemir、Funda Doğan Karabekmez、Emine Özge Karaca、Nevin Gürbüz、İsmail Özdemir

  DOI：10.1016/j.molstruc.2023.135159

  日期：2023.6

  In this study, the new N-coordinated benzimidazole ruthenium(II) complex was synthesized. The complex was fully characterized by FT-IR, 1H and 13C NMR spectroscopic methods. The molecular structure of the complex has been verified by X-ray crystallography. Besides, theoretical structure and spectroscopic data were obtained using density functional theory (DFT/HSEH1PBE) method with the cc-pVDZ basis

  在这项研究中，合成了新的N配位苯并咪唑钌 (II) 络合物。该络合物通过 FT-IR、1 H 和13 C NMR 光谱方法进行了全面表征。该配合物的分子结构已通过X射线晶体学验证。此外，利用密度泛函理论（DFT/HSEH1PBE）方法获得了理论结构和光谱数据，其中 C、H、N、O 和 Cl 原子为 cc-pVDZ 基组，金属原子为 LANL2DZ 基组，并进行了比较与实验数据。还测试了该络合物在 KOBu t存在下在纯净条件下芳族胺与芳甲基醇的N-烷基化作用。
• US7141352B2
  申请人：——

  公开号：US7141352B2

  公开（公告）日：2006-11-28
• Benzimidazole-Derived ATP Analogues as Potential Glutamine Synthetase Inhibitors
  作者：Babalwa S. B. Gxoyiya、Perry T. Kaye、Colin Kenyon

  DOI：10.1080/00397910903289263

  日期：2010.8.5

  A series of mono- and dihydroxyalkyl- and -alkyloxybenzimidazoles and their phosphorylated derivatives have been prepared as adenosine triphoshate analogues for investigation as potential M. Tb. glutamine synthetase inhibitors.