6-benzoyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 6-benzoyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
• 英文别名: 6-Benzoyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]-pyrimidine-5-carboxylic acid
• 化学式: C₁₈H₁₃N₅O₃
• 分子量: 347.333
• InChiKey: ZFQDAHGJNVEHCZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2,4-二氧代-4-苯基-丁酸 、 5-氨基四氮唑 、 苯甲醛 以43%的产率得到6-benzoyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
  参考文献：
  名称：

  Synthesis of 6-Acyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acids and their methyl esters

  摘要：

  6-Acyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acids and methyl 6-acyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylates were synthesized by fusion of 4-aryl-2,4-dioxobutanoic acids and their methyl esters, respectively, with 1H-tetrazol-5-amine and aromatic aldehydes. The reaction of methyl 2,4-dioxopentanoate with 1H-tetrazol-5-amine and 2-fluorobenzaldehyde in boiling acetic acid gave methyl 6-acetyl-5-hydroxy-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

  DOI：

  10.1134/s1070428007090205

文献信息

• Synthesis of 6-Acyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acids and their methyl esters
  作者：V. L. Gein、L. F. Gein、E. P. Tsyplyakova、O. S. Panova

  DOI：10.1134/s1070428007090205

  日期：2007.9

  6-Acyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acids and methyl 6-acyl-7-aryl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylates were synthesized by fusion of 4-aryl-2,4-dioxobutanoic acids and their methyl esters, respectively, with 1H-tetrazol-5-amine and aromatic aldehydes. The reaction of methyl 2,4-dioxopentanoate with 1H-tetrazol-5-amine and 2-fluorobenzaldehyde in boiling acetic acid gave methyl 6-acetyl-5-hydroxy-7-(2-fluorophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.