1-(2'-hydroxy-5'-nitro-benzyl)-3,3-dimethyl-2-[4'-hydroxystyryl]-3H-indolium trifluoroacetate | 1428875-12-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 1-(2'-hydroxy-5'-nitro-benzyl)-3,3-dimethyl-2-[4'-hydroxystyryl]-3H-indolium trifluoroacetate
• CAS: 1428875-12-0
• 化学式: C₂F₃O₂*C₂₅H₂₃N₂O₄
• 分子量: 528.485
• InChiKey: KJCNQIVSEXKYGJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.59
• 重原子数：
  38.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  126.74
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  2-Nitro-5a,6,6-trimethyl-5a,6-dihydro-12H-indolo<2,1-b><1,3>benzoxazine 、 对羟基苯甲醛 、 三氟乙酸 以 乙腈 为溶剂， 反应 72.0h， 以64%的产率得到1-(2'-hydroxy-5'-nitro-benzyl)-3,3-dimethyl-2-[4'-hydroxystyryl]-3H-indolium trifluoroacetate
  参考文献：
  名称：

  Cationic 3H-indolium dyes by ring-opening of benzo[1,3]oxazine

  摘要：

  The reaction of 2-methylbenzo[1,3]oxazine with (hetero)aromatic aldehydes under acid catalysis afforded directly polymethine dyes, formed by a thermal ring-opening of the oxazine cycle followed by condensation with the aldehydes. These dyes have the structure of a cationic thermally stable coloured open form of a photochromic benzo[1,3]oxazine and do not undergo ring-closure to afford the closed form again, even under basic treatment. All of the dyes showed reversible acidochromic properties. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.02.001