5-(3,5-dinitro-4-methylphenyl)-1,3,4-thiadiazol-2-amine | 881041-13-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-(3,5-dinitro-4-methylphenyl)-1,3,4-thiadiazol-2-amine
• 英文别名: 5-(4-Methyl-3,5-dinitrophenyl)-1,3,4-thiadiazol-2-amine
• CAS: 881041-13-0
• 化学式: C₉H₇N₅O₄S
• mdl: MFCD06653457
• 分子量: 281.252
• InChiKey: VNGUGCPYUJBOKR-UHFFFAOYSA-N

物化性质

• 沸点：
  483.2±55.0 °C(Predicted)
• 密度：
  1.626±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  172
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  5-(3,5-dinitro-4-methylphenyl)-1,3,4-thiadiazol-2-amine 、 2-(3-oxobenzo[d]isothiazol-2(3H)-yl)acetic acid 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以68%的产率得到N-(5-(4-methyl-3,5-dinitrophenyl)-1,3,4-thiadiazol-2-yl)-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)acetamide
  参考文献：
  名称：

  Synthesis of N-(5-Aryl-1,3,4-Thiadiazol-2-yl)-2-(3-Oxo-1,2-Benzothiazol-2(3H)-yl)Acetamide Derivatives Promoted by Carbodiimide Condensation

  摘要：

  Novel N-(5-aryl-1,3,4-thiadiazol-2-yl)-2-(3-oxo-1,2-benzothiazol-2(3H)-yl) acetamide derivatives were prepared by 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride and N-hydroxybenzotrizole condensation catalysis in a convenient and fast method. These compounds were identified by IR, H-1 NMR and elemental analyses and the intermediate compound 5-(2-chlorophenyl)-1,3,4-thiadiazol-2-amine was confirmed by single-crystal X-ray diffraction.

  DOI：

  10.3184/174751914x13990224465880
• 作为产物：
  描述：

  3,5-二硝基-4-甲基苯甲酸 、 氨基硫脲 在 三氯氧磷 作用下， 反应 4.5h， 以72%的产率得到5-(3,5-dinitro-4-methylphenyl)-1,3,4-thiadiazol-2-amine
  参考文献：
  名称：

  Synthesis of N-(5-Aryl-1,3,4-Thiadiazol-2-yl)-2-(3-Oxo-1,2-Benzothiazol-2(3H)-yl)Acetamide Derivatives Promoted by Carbodiimide Condensation

  摘要：

  Novel N-(5-aryl-1,3,4-thiadiazol-2-yl)-2-(3-oxo-1,2-benzothiazol-2(3H)-yl) acetamide derivatives were prepared by 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride and N-hydroxybenzotrizole condensation catalysis in a convenient and fast method. These compounds were identified by IR, H-1 NMR and elemental analyses and the intermediate compound 5-(2-chlorophenyl)-1,3,4-thiadiazol-2-amine was confirmed by single-crystal X-ray diffraction.

  DOI：

  10.3184/174751914x13990224465880

文献信息

• Synthesis of <i>N</i>-(5-Aryl-1,3,4-Thiadiazol-2-yl)-2-(3-Oxo-1,2-Benzothiazol-2(3<i>H</i>)-yl)Acetamide Derivatives Promoted by Carbodiimide Condensation
  作者：Peng Yu、Jun Hu、Rong Wan、Xi Li、Shanlong Zheng、Yanhua Xu

  DOI：10.3184/174751914x13990224465880

  日期：2014.6

  Novel N-(5-aryl-1,3,4-thiadiazol-2-yl)-2-(3-oxo-1,2-benzothiazol-2(3H)-yl) acetamide derivatives were prepared by 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride and N-hydroxybenzotrizole condensation catalysis in a convenient and fast method. These compounds were identified by IR, H-1 NMR and elemental analyses and the intermediate compound 5-(2-chlorophenyl)-1,3,4-thiadiazol-2-amine was confirmed by single-crystal X-ray diffraction.