4,4'-[(4-亚氨基-2,5-环己二烯-1-亚基)亚甲基]二苯胺单盐酸盐 | 479-73-2

• 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: 4,4'-[(4-亚氨基-2,5-环己二烯-1-亚基)亚甲基]二苯胺单盐酸盐
• 英文名称: pararosaniline free base
• 英文别名: pararosaniline；Basic Fuchsin；4-(4,4'-diamino-benzhydrylidene)-cyclohexa-2,5-dienone-imine；4-(4,4'-Diamino-benzhydryliden)-cyclohexa-2,5-dienon-imin；Anhydro-(4.4'.4''-triamino-triphenylcarbinol)；4'.4''-Diamino-fuchson-imid；C.I. Basic Red 9；4-[(4-aminophenyl)-(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline
• CAS: 479-73-2
• 化学式: C₁₉H₁₇N₃
• 分子量: 287.364
• InChiKey: AFAIELJLZYUNPW-UHFFFAOYSA-N

物化性质

• 颜色/状态：
  COLORLESS TO RED CRYSTALS
• 熔点：
  268-270 °C (decomposes)
• 溶解度：
  SOL IN ALCOHOL; VERY SLIGHTLY SOL IN WATER & ETHER
• 分解：
  Destroyed by strong oxidizing agents; readily reduced to leuco-bases with a variety of reducing reagents sensitive to photochemical oxidation

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  75.9
• 氢给体数：
  3
• 氢受体数：
  3

ADMET

毒理性

• 致癌性证据

致癌性分类：1）人类证据：不足；2）动物证据：充分。对人类致癌风险的总体评估为2B组：该物质可能对人类致癌。

Classification of carcinogenicity: 1) evidence in humans: inadequate; 2) evidence in animals: sufficient. Overall summary evaluation of carcinogenic risk to humans is Group 2B: The agent is possibly carcinogenic to humans.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

C.I. 基础红9 单盐酸: 有合理预期为人类致癌物。

C.I. Basic Red 9 Monohydrochloride: reasonably anticipated to be a human carcinogen.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 副作用

国际癌症研究机构致癌物-第3类：化学品无法被国际癌症研究机构分类。

IARC Carcinogen - Class 3: Chemicals are not classifiable by the International Agency for Research on Cancer.

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

毒理性

• 相互作用

0.01摩尔近中性对苯二胺溶液...经过...还原并变得...无色，通过加入1%至2%的亚硫酸钠，会引起相对轻微的角膜混浊...而...未经还原的情况下会导致严重的混浊和血管化。

...0.01 MOLAR NEAR-NEUTRAL SOLN OF PARAROSANILINE...AFTER...BEEN REDUCED & RENDERED...COLORLESS BY ADDITION OF 1% TO 2% SODIUM HYDROSULFITE CAUSE RELATIVELY SLIGHT CORNEAL OPACIFICATION...WHEREAS...WITHOUT REDUCTION CAUSE SEVERE OPACIFICATION & VASCULARIZATION.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 医疗监测

对于"致癌物"的预防措施：每当需要进行医疗监测时，尤其是在接触致癌物的情况下，应就.../细胞遗传学和其他/可能变得有用或强制的测试做出特别决定。/化学致癌物/

PRECAUTIONS FOR "CARCINOGENS": Whenever medical surveillance is indicated, in particular when exposure to a carcinogen has occurred, ad hoc decisions should be taken concerning ... /cytogenetic and/or other/ tests that might become useful or mandatory. /Chemical Carcinogens/

来源:Hazardous Substances Data Bank (HSDB)

反应信息

• 作为反应物：
  描述：

  4,4'-[(4-亚氨基-2,5-环己二烯-1-亚基)亚甲基]二苯胺单盐酸盐 、 水 生成 副品红碱
  参考文献：
  名称：

  Baeyer; Villiger, Chemische Berichte, 1904, vol. 37, p. 1183,2869,2879

  摘要：

  DOI：
• 作为产物：
  描述：

  [4-[bis(4-aminophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium,chloride 在 sodium hydroxide 、 水 作用下， 生成 4,4'-[(4-亚氨基-2,5-环己二烯-1-亚基)亚甲基]二苯胺单盐酸盐
  参考文献：
  名称：

  Baeyer; Villiger, Chemische Berichte, 1904, vol. 37, p. 1183,2869,2879

  摘要：

  DOI：

文献信息

• Method and sensor for detecting toxic chemical exposure effects and
  申请人：Resource Technologies Group, Inc.

  公开号：US05413915A1

  公开（公告）日：1995-05-09

  A metabolically active biological component having mixed function oxidation activity. e.g., microsomal P-450 oxidase enzyme complex, is effective in the presence of NADPH and moisture when dispersed in a thin film of a generally neutral hydrophilic film-forming binder. e.g., gelatin, to convert a broad spectrum of carcinogenic substances, into metabolic intermediates, which can be detected, preferably by a colorimetric indicator present in the binder film or an adjacent binder film and undergoing a visible color change. The film or films can be carried, e.g., as spots by a suitable support. e.g., glass or plastic sheet forming a direct-acting self-contained badge-type indicator. The colorimetric indicator is preferably a chemically reduced dye precursor of a polyarylmethane dye or analog thereof, e.g., pararosaniline or malachite green. Such reduced dye precursors are effective colorimetric indicators for organic compounds containing an epoxide structure generally as well as epoxy-containing metabolic intermediates.

  具有混合功能氧化活性的代谢活跃的生物组分，例如微粒体P-450氧化酶酶复合物，在存在NADPH和水分的情况下，当分散在一层通常为中性亲水性成膜剂的薄膜中时，能够将广谱的致癌物质转化为代谢中间体，这些代谢中间体可以通过存在于成膜剂薄膜中或相邻的成膜剂薄膜中的比色指示剂进行检测，并且会发生可见的颜色变化。这些薄膜可以通过适当的支撑物，例如玻璃或塑料片，作为斑点进行携带，形成直接作用的自包含徽章型指示器。比色指示剂最好是聚芳基甲烷染料或其类似物的化学还原染料前体，例如对苯偶氮红或孔雀绿。这些还原染料前体对于一般含环氧结构的有机化合物以及含环氧代谢中间体都是有效的比色指示剂。
• N‐Trifluoromethyl Succinimide as a New Reagent for Direct C−H Trifluoromethylation of Free Anilines
  作者：Hao Liu、Xin He、Zhicheng Chen、Jingchao Zhang、Xinjie Fang、Zhizhong Sun、Wenyi Chu

  DOI：10.1002/asia.202300039

  日期：——

  We designed and prepared a trifluoromethylation reagent, N-trifluoromethylsuccinimide (NTFS), and use it for the trifluoromethylation of aromatic amines without metal. This protocol exhibits broad substrate scope and wide functional group compatibility. The synthetic utility of the method is further demonstrated by the improved synthesis of the antiasthmatic drug Mabuterol.

  我们设计并制备了一种三氟甲基化试剂N-三氟甲基琥珀酰亚胺(NTFS)，并将其用于无金属芳香胺的三氟甲基化反应。该协议具有广泛的底物范围和广泛的功能组兼容性。抗哮喘药物马布特罗的改进合成进一步证明了该方法的合成效用。
• Detecting targets using mass tags and mass spectrometry
  申请人：Ventana Medical Systems, Inc.

  公开号：US10883999B2

  公开（公告）日：2021-01-05

  Particular disclosed embodiments disclosed herein concern using a one or more various mass tags, which can be specifically deposited at targets through direct or indirect enzymatic-catalyzed transformation, to provide a method for identifying targets in tissue samples. The mass tags may be labeled with stable isotopes to produce mass tags having the same chemical structure but different masses. Mass codes produced by ionizing the mass tags are detected and/or quantified using mass spectrometry. The method can be used for multiplexed detection of multiple targets in a particular sample. In some embodiments, a map divided into sections representing sections of the tissue sample may be prepared, with the map sections including data corresponding to quantification data wherein the size of a mass peak is determined and correlated with the amount of a target for the corresponding tissue sample section.

  本文所公开的具体实施方案涉及使用一种或多种不同的质量标记，通过直接或间接的酶催化转化特异性地沉积在靶标上，从而提供一种识别组织样本中靶标的方法。质量标签可以用稳定同位素标记，以产生化学结构相同但质量不同的质量标签。通过电离质量标签产生的质量代码可使用质谱法进行检测和/或定量。该方法可用于特定样品中多个目标的多重检测。在某些实施方案中，可制备代表组织样本切片的图谱，图谱切片包括与定量数据相对应的数据，其中质量峰的大小被确定并与相应组织样本切片的靶标量相关联。
• KATIONISCHE FLUORALKYLPHOSPHAT FARBSTOFFE
  申请人：Merck Patent GmbH

  公开号：EP1660591B1

  公开（公告）日：2010-10-27
• Composite organic inorganic nanoclusters as carriers and identifiers of tester molecules
  申请人：Su Xing

  公开号：US20070048797A1

  公开（公告）日：2007-03-01

  Metallic nanoclusters capable of providing an enhanced Raman signal from an organic Raman-active molecule incorporated therein are provided. The nanoclusters are generally referred to as COINs (composite organic inorganic nanoparticles) and are capable of acting as sensitive reporters for analyte detection. Embodiments of the invention provide methods for detecting and quantitating enzyme activity. Further, the parallel assay capabilities of COINs allow libraries of compounds and molecules to be tested for enzyme activity.