6-nitro-1-(prop-2-ynyl)-2-trifluoromethyl-1H-benzimidazole | 1384163-42-1

• 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: 6-nitro-1-(prop-2-ynyl)-2-trifluoromethyl-1H-benzimidazole
• 英文别名: 6-nitro-1-(prop-2-yn-1-yl)-2-(trifluoromethyl)-1H-benzo[d]imidazole；6-Nitro-1-prop-2-ynyl-2-(trifluoromethyl)benzimidazole；6-nitro-1-prop-2-ynyl-2-(trifluoromethyl)benzimidazole
• CAS: 1384163-42-1
• 化学式: C₁₁H₆F₃N₃O₂
• 分子量: 269.183
• InChiKey: KZWVTHLDHWYVIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-硝基邻苯二胺 在 盐酸 、 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 36.67h， 生成 6-nitro-1-(prop-2-ynyl)-2-trifluoromethyl-1H-benzimidazole 、 5-nitro-1-(prop-2-ynyl)-2-trifluoromethyl-1H-benzimidazole
  参考文献：
  名称：

  Synthesis, characterization, in vitro antimycobacterial and cytotoxicity evaluation, DFT calculations, molecular docking and ADME studies of new isomeric benzimidazole-1,2,3-triazole-quinoline hybrid mixtures

  摘要：

  DOI：

  10.1016/j.bioorg.2023.106904

文献信息

• Design and synthesis of positional isomers of 1-alkyl-2-trifluoromethyl-5 or 6-substituted benzimidazoles and their antimicrobial activity
  作者：G. Sathaiah、A. Ravi Kumar、A. Chandra Shekhar、K. Raju、P. Shanthan Rao、B. Narsaiah、A. Raghuram Reddy、D. Lakshmi、B. Sridhar

  DOI：10.1007/s00044-012-0131-x

  日期：2013.3

  A series of novel positional isomers of 1-alkyl-2-trifluoromethyl benzimidazole derivatives 3a-j and 4a-j have been synthesized and screened for antibacterial activity against gram positive bacteria viz, Bacillus subtilis, Staphylococcus aureus and gram negative bacteria viz., Escherichia coli, Pseudomonas aeruginosa and antifungal activity against Candida albicans, Aspergillus niger, Rhizopus oryzae and Saccharomyces cerevisiae. Results indicate that compounds 3b, 4b were having promising antibacterial and antifungal activity.
• Synthesis, characterization, in vitro antimycobacterial and cytotoxicity evaluation, DFT calculations, molecular docking and ADME studies of new isomeric benzimidazole-1,2,3-triazole-quinoline hybrid mixtures
  作者：Nombulelo T.P. Nyoni、Nomagugu B. Ncube、Mbali X. Kubheka、Nompumelelo P. Mkhwanazi、Sibusiso Senzani、Thishana Singh、Matshawandile Tukulula

  DOI：10.1016/j.bioorg.2023.106904

  日期：2023.12