2-(2-phenyl-1,3-thiazol-5-ylmethyl)isoquinoline-1,3-(2H,4H)-dione | 1246961-13-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2-(2-phenyl-1,3-thiazol-5-ylmethyl)isoquinoline-1,3-(2H,4H)-dione
• 英文别名: 2-((2-Phenylthiazol-5-yl)methyl)isoquinoline-1,3(2H,4H)-dione；2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4H-isoquinoline-1,3-dione
• CAS: 1246961-13-6
• 化学式: C₁₉H₁₄N₂O₂S
• 分子量: 334.398
• InChiKey: LTJMVNHCRKLNPQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  78.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (2-苯基噻唑-5-基)甲胺 、 2-(氰基甲基)苯甲酸 以 N,N-二甲基甲酰胺 、 邻二氯苯 为溶剂， 反应 7.0h， 以47%的产率得到3-[(2-phenyl-1,3-thiazol-5-ylmethyl)amino]isoquinolin-1(2H)-one
  参考文献：
  名称：

  3-(Hetarylamino)- and 3-[(hetarylmethyl)amino]-isoquinolin-1(2H)-ones

  摘要：

  The reaction of 2-(cyanomethyl)benzoic acid with amines RNH(2) (R = Ar, Het, CH(2)Ar, CH(2)Het) leads to the formation of the corresponding 3-NHR-isoquinolin-1(2H)-ones. When R = CH(2)Ar and CH(2)Het, there is a side reaction involving hydrolysis of the hydrolytically-unstable intermediates, derivatives of 2-(2-amino-2-iminoethyl) benzoic acid, leading to 2-R-isoquinoline-1,3(2H,4H)-diones.

  DOI：

  10.1007/s10593-010-0531-0

文献信息

• 3-(Hetarylamino)- and 3-[(hetarylmethyl)amino]-isoquinolin-1(2H)-ones
  作者：L. M. Potikha、R. M. Gutsul、V. A. Kovtunenko、A. A. Tolmachev

  DOI：10.1007/s10593-010-0531-0

  日期：2010.8

  The reaction of 2-(cyanomethyl)benzoic acid with amines RNH(2) (R = Ar, Het, CH(2)Ar, CH(2)Het) leads to the formation of the corresponding 3-NHR-isoquinolin-1(2H)-ones. When R = CH(2)Ar and CH(2)Het, there is a side reaction involving hydrolysis of the hydrolytically-unstable intermediates, derivatives of 2-(2-amino-2-iminoethyl) benzoic acid, leading to 2-R-isoquinoline-1,3(2H,4H)-diones.