2-isopropyl-5-methyl-4-(p-tolyldiazenyl)phenol | 109593-33-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 偶氮苯
• 英文名称: 2-isopropyl-5-methyl-4-(p-tolyldiazenyl)phenol
• 英文别名: (E)-2-isopropyl-5-methyl-4-(p-tolyldiazenyl)phenol；2-Isopropyl-5-methyl-4-p-tolylazo-phenol；6-p-Toluolazo-3-oxy-1-methyl-4-isopropyl-benzol；4-Oxy-2.4'-dimethyl-5-isopropyl-azobenzol；4-p-Toluolazo-thymol
• CAS: 109593-33-1
• 化学式: C₁₇H₂₀N₂O
• 分子量: 268.359
• InChiKey: LUXYFDRHKJFKIB-VHEBQXMUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.55
• 重原子数：
  20.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  44.95
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-isopropyl-5-methyl-4-(p-tolyldiazenyl)phenol 、 苯甲酰氯 在 alkali 作用下， 生成 benzoic acid-(2-isopropyl-5-methyl-4-p-tolylazo-phenyl ester)
  参考文献：
  名称：

  McPherson; Stratton, Journal of the American Chemical Society, 1915, vol. 37, p. 911

  摘要：

  DOI：
• 作为产物：
  描述：

  百里醌 在 乙醇 、 硫酸 作用下， 生成 2-isopropyl-5-methyl-4-(p-tolyldiazenyl)phenol
  参考文献：
  名称：

  McPherson; Stratton, Journal of the American Chemical Society, 1915, vol. 37, p. 911

  摘要：

  DOI：

文献信息

• Synthesis of novel thymol derivatives against MRSA and ESBL producing pathogenic bacteria
  作者：Shasank S. Swain、Sudhir K. Paidesetty、Rabindra N. Padhy

  DOI：10.1080/14786419.2018.1474465

  日期：2019.11.17

  Twelve substituted aryl-azo-thymol derivatives (4a to 4 l) were synthesized and characterized by several spectral techniques such as, FTIR, UV-vis, proton NMR, Mass spectrometry and elemental analysis. Antimicrobial activities were evaluated by agar-well diffusion method against isolated MRSA, ESBL-producing pathogenic bacteria and antifungal resistant fungi, in vitro. In addition, drug likeness properties of derivatives were assessed through bioinformatic tools such as, PASS prediction, molecular docking and Lipinski rules of five, along with determination of toxic nature and LD50 values. Among 12 derivatives, 4a, 4b, 4c, 4 g, 4i, 4j and 4 k had significant antibacterial and antifungal activities with minimum inhibitory concentration values, 40 to 80 mu g/ml. Moreover, the docking scores of derivatives were -8.27 to -11.44 kcal/mol, against 4 bacterial targets and -9.45 to -12.49 kcal/mol against 2 fungal targets. Thus, from in vitro and in silico studies, thymol derivatives had control of MRSA, ESBL-producing bacteria and antifungal resistant fungi.
• McPherson; Stratton, Journal of the American Chemical Society, 1915, vol. 37, p. 911
  作者：McPherson、Stratton

  DOI：——

  日期：——