2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-4-carboxylic acid | 1391950-46-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-4-carboxylic acid
• 英文别名: 2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-4-carboxylic acid
• CAS: 1391950-46-1
• 化学式: C₁₈H₁₆ClNO₃
• 分子量: 329.783
• InChiKey: WHUDYECFGHGAKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  67.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-4-carboxylic acid 在 盐酸羟胺 、 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以88%的产率得到
  参考文献：
  名称：

  Synthesis of 5-substituted 8,8-dimethyl-8,9-dihydro-3H,7H-[1,2]oxazino[5,4,3-de]quinolin-3-ones

  摘要：

  The reaction of 2-substituted 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-4-carboxylic acids with hydroxylamine results in the formation of 5-substituted 8,8-dimethyl-8,9-dihydro-3H,7H-[1,2]ox-azino[5,4,3-de]quinolin-3-ones. The structure of the 5-phenyl derivative has been established by X-ray structural analysis. A possible mechanism of the reaction has been proposed on the basis of nonempirical quantum-chemical calculations.

  DOI：

  10.1007/s10593-013-1170-z
• 作为产物：
  描述：

  2-hydroxy-4-oxo-4-(4-chlorophenyl)-2-butenoic acid 、 3-氨基-5,5-二甲基-2-环己烯-1-酮 以 乙腈 为溶剂， 反应 1.0h， 以70%的产率得到2-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-4-carboxylic acid
  参考文献：
  名称：

  Synthesis of 2-substituted 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-4-carboxylic acids

  摘要：

  2-Substituted 7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-4-carboxylic acids were synthesized by reaction of acyl- and aroylpyruvic acids with 3-amino-5,5-dimethylcyclohex-2-en-1-one. A plausible mechanism of their formation was proposed on the basis of ab initio quantum-chemical calculations.

  DOI：

  10.1134/s1070428012060097