salicylaldehyde-N-methylmethanesulfonylhydrazone | 1205605-32-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: salicylaldehyde-N-methylmethanesulfonylhydrazone
• CAS: 1205605-32-8
• 化学式: C₉H₁₂N₂O₃S
• 分子量: 228.272
• InChiKey: QMBSNZXSELOGPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.62
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  69.97
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  水杨醛 、 methanesulfonic acid 1-methylhydrazide 以 乙醇 为溶剂， 以60%的产率得到salicylaldehyde-N-methylmethanesulfonylhydrazone
  参考文献：
  名称：

  Experimental and theoretical studies on methanesulfonic acid 1-methylhydrazide: Antimicrobial activities of its sulfonyl hydrazone derivatives

  摘要：

  Methanesulfonic acid 1-methylhydrazide (msmh) and its sulfonyl hydrazone derivatives, salicylaldehyde-N-methylmethanesulfonylhydrazone (salmsmh) and 2-hydroxy-1-naphthaldehyde-N-methylmethanesulfonylhydrazone (nafmsmh) were synthesized and characterized by using FT-IR, H-1 NMR, C-13 NMR, LC-MS and elemental analysis Conformation analysis of msmh based on DFT/B3LYP/6-311G(d) method was performed. H-1 and C-13 shielding tensors of msmh for the most stable conformer were calculated with GIAO/DFT/B3LYP/6-311++G(2d, 2p) methods in vacuo, and various solvents such as DMSO, THF, acetonitrile, methanol and aqueous solution. The harmonic vibrational wavenumbers for the most stable conformer were calculated using at B3LYP/6-311G(d) level Antimicrobial activity of the compounds was also screened against Gram-positive bacteria (Staphylococcus aureus ATCC 25923. Bacillus cereus RSKK 863)and Gram-negative bacteria(Escherichia coli ATCC 11230, Salmonella enterititis ATCC 40376, Pseudomonos aeruginosa ATCC 28753) by both disc diffusion and micro dilution methods. (C) 2009 Elsevier B.V. All rights reserved

  DOI：

  10.1016/j.molstruc.2009.09.002