2-[4-(二戊基氨基)-2-羟基苯甲酰基]苯甲酸 | 134338-99-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-[4-(二戊基氨基)-2-羟基苯甲酰基]苯甲酸
• 英文名称: 2-(4-dipentylamino-2-hydroxybenzoyl)benzoic acid
• 英文别名: Benzoic acid, 2-[4-(dipentylamino)-2-hydroxybenzoyl]-；2-[4-(dipentylamino)-2-hydroxybenzoyl]benzoic acid
• CAS: 134338-99-1
• 化学式: C₂₄H₃₁NO₄
• 分子量: 397.514
• InChiKey: FHHJEXZQGLHKOT-UHFFFAOYSA-N

物化性质

• 沸点：
  588.2±45.0 °C(Predicted)
• 密度：
  1.140±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  29
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  77.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[4-(二戊基氨基)-2-羟基苯甲酰基]苯甲酸 、 对苯二甲醚 在 硫酸 作用下， 反应 50.0h， 以13%的产率得到
  参考文献：
  名称：

  Stable Thiele’s Hydrocarbon Derivatives Exhibiting Near-Infrared Absorption/Emission and Two-Step Electrochromism

  摘要：

  We report synthesis and characterization of near-infrared (NIR)-absorbing/emitting Thiele's hydrocarbon derivatives, in which four aryl groups are bridged to a quinodimethane skeleton. The quinoid structure of the bridged-tetra-aryl-p-quinodimethanes (BTAQs) was confirmed by spectroscopic, X-ray crystallographic, and computational methods. Although quinodimethane derivatives with a small HOMO-LUMO energy gap often exhibit biradical character, BTAQs showed no biradical character. Instead, they exhibited two-step near-infrared electrochromism. The donor/acceptor properties of the aryl groups were found to play a key role in the unique properties of BTAQs.

  DOI：

  10.1021/jacs.8b11092

文献信息

• UVA FILTERS BASED ON ASCORBIC ACID DERIVATIVES
  申请人：Rudolph Thomas

  公开号：US20100322880A1

  公开（公告）日：2010-12-23

  The invention relates to compounds of formula (I) wherein R 1 , R 2 , R 3 , R 4 have the meaning cited in the claims, to methods for the production thereof, to agents containing said compounds and to their use for the functionalisation of matrices, in particular their use as skin and/or hair-binding UV filters.

  本发明涉及式（I）化合物，其中R1，R2，R3，R4具有所述权利要求中引用的含义，其制备方法，含有所述化合物的制剂以及它们用于基质的功能化，特别是它们作为皮肤和/或头发结合的紫外线过滤剂的用途。
• UVA FILTER AUF DER BASIS VON ASCORBINSÄUREDERIVATEN
  申请人：Merck Patent GmbH

  公开号：EP2238121A1

  公开（公告）日：2010-10-13
• US5166350A
  申请人：——

  公开号：US5166350A

  公开（公告）日：1992-11-24
• [DE] UVA FILTER AUF DER BASIS VON ASCORBINSÄUREDERIVATEN<br/>[EN] UVA FILTER BASED ON ASCORBIC ACID DERIVATIVES<br/>[FR] FILTRES UVA À BASE DE DÉRIVÉS DE L'ACIDE ASCORBIQUE
  申请人：MERCK PATENT GMBH

  公开号：WO2009097951A1

  公开（公告）日：2009-08-13

  Gegenstand der Erfindung sind Verbindungen der Formel (I) wobei R1, R2, R3, R4 eine Bedeutung haben, wie in den Ansprüchen definiert, Verfahren zu deren Herstellung, Mittel diese Verbindungen enthaltend und deren Verwendung zur Funktionalisierung von Matrices, insbesondere deren Verwendung als haut- und/oder haarbindende UV-Filter.
• Stable Thiele’s Hydrocarbon Derivatives Exhibiting Near-Infrared Absorption/Emission and Two-Step Electrochromism
  作者：Yuta Okamoto、Masaru Tanioka、Atsuya Muranaka、Kazunori Miyamoto、Tetsuya Aoyama、Xingmei Ouyang、Shinichiro Kamino、Daisuke Sawada、Masanobu Uchiyama

  DOI：10.1021/jacs.8b11092

  日期：2018.12.26

  We report synthesis and characterization of near-infrared (NIR)-absorbing/emitting Thiele's hydrocarbon derivatives, in which four aryl groups are bridged to a quinodimethane skeleton. The quinoid structure of the bridged-tetra-aryl-p-quinodimethanes (BTAQs) was confirmed by spectroscopic, X-ray crystallographic, and computational methods. Although quinodimethane derivatives with a small HOMO-LUMO energy gap often exhibit biradical character, BTAQs showed no biradical character. Instead, they exhibited two-step near-infrared electrochromism. The donor/acceptor properties of the aryl groups were found to play a key role in the unique properties of BTAQs.