8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-dione | 1170005-16-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-dione
• 英文别名: 8-(chloromethyl)-3-methyl-7-phenacylpurine-2,6-dione
• CAS: 1170005-16-9
• 化学式: C₁₅H₁₃ClN₄O₃
• mdl: MFCD13176447
• 分子量: 332.746
• InChiKey: UHFIKFKCJDRKAT-UHFFFAOYSA-N

物化性质

• 密度：
  1.51±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  84.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-dione 在 potassium hydroxide 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 2,14-dimethyl-8-phenyl-3,4,5,6-tetrahydro-9H-purino[7'',8'':1',7'][1,4]diazepino[5',6':4,5]thieno-[2,3-c]isoquinoline-11,13(12H,14H)-dione
  参考文献：
  名称：

  Condensed sulfur-containing pyridine systems 3.* Construction of penta- and hexacyclic heterocyclic systems by the cascade reaction of 3-cyanopyridine-2(1H)-thiones and 3-cyano-pyridine-2(1H)-thiolates with 8-chloromethyl-3-methyl-7-(2-oxo-2-phenylethyl)xanthene

  摘要：

  The alkylation of 3-cyanopyridine-2(1H)-thiones with 8-chloromethyl-3-methyl-7-(2-oxo-2-phenylethyl)- xanthene in a KOH-H2O-DMF system upon heating leads to the formation of pyrido-[3",2":4',5']thieno[3',2':5,6][1,4]diazepino[7,1-f]purine-2,4(3H,6H)-dione derivatives in good yields. Under milder conditions, the intermediates of the cascade reactions, namely, 2-({[3-methyl-2,6-dioxo-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}thio)pyridine-3-carbonitriles, can be isolated and characterized.

  DOI：

  10.1007/s10593-012-1149-1
• 作为产物：
  描述：

  2-溴苯乙酮 在 氯化亚砜 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 8.0h， 生成 8-(chloromethyl)-3-methyl-7-(2-oxo-2-phenylethyl)-1H-purine-2,6(3H,7H)-dione
  参考文献：
  名称：

  Condensed sulfur-containing pyridine systems 3.* Construction of penta- and hexacyclic heterocyclic systems by the cascade reaction of 3-cyanopyridine-2(1H)-thiones and 3-cyano-pyridine-2(1H)-thiolates with 8-chloromethyl-3-methyl-7-(2-oxo-2-phenylethyl)xanthene

  摘要：

  The alkylation of 3-cyanopyridine-2(1H)-thiones with 8-chloromethyl-3-methyl-7-(2-oxo-2-phenylethyl)- xanthene in a KOH-H2O-DMF system upon heating leads to the formation of pyrido-[3",2":4',5']thieno[3',2':5,6][1,4]diazepino[7,1-f]purine-2,4(3H,6H)-dione derivatives in good yields. Under milder conditions, the intermediates of the cascade reactions, namely, 2-({[3-methyl-2,6-dioxo-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}thio)pyridine-3-carbonitriles, can be isolated and characterized.

  DOI：

  10.1007/s10593-012-1149-1

文献信息

• Condensed sulfur-containing pyridine systems 3.* Construction of penta- and hexacyclic heterocyclic systems by the cascade reaction of 3-cyanopyridine-2(1H)-thiones and 3-cyano-pyridine-2(1H)-thiolates with 8-chloromethyl-3-methyl-7-(2-oxo-2-phenylethyl)xanthene
  作者：V. V. Dotsenko、D. V. Sventukh、S. G. Krivokolysko

  DOI：10.1007/s10593-012-1149-1

  日期：2012.12

  The alkylation of 3-cyanopyridine-2(1H)-thiones with 8-chloromethyl-3-methyl-7-(2-oxo-2-phenylethyl)- xanthene in a KOH-H2O-DMF system upon heating leads to the formation of pyrido-[3",2":4',5']thieno[3',2':5,6][1,4]diazepino[7,1-f]purine-2,4(3H,6H)-dione derivatives in good yields. Under milder conditions, the intermediates of the cascade reactions, namely, 2-([3-methyl-2,6-dioxo-7-(2-oxo-2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}thio)pyridine-3-carbonitriles, can be isolated and characterized.