4-氨基-2,6-二甲酚盐酸盐 | 10486-48-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 4-氨基-2,6-二甲酚盐酸盐
• 英文名称: 4-hydroxy-3,5-dimethylbenzenaminium chloride
• 英文别名: 2,6-Dimethyl-4-aminophenol hydrochloride；4-amino-2,6-dimethylphenol hydrochloride；4-amino-2,6-xylenol hydrochloride；4-Amino-2,6-dimethylphenol;hydron;chloride
• CAS: 10486-48-3
• 化学式: C₈H₁₁NO*ClH
• 分子量: 173.642
• InChiKey: XHBKRIQIHBKJPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.01
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  46.2
• 氢给体数：
  3
• 氢受体数：
  2

安全信息

• 海关编码：
  2922299090

反应信息

• 作为反应物：
  描述：

  4-氨基-2,6-二甲酚盐酸盐 在 亚硝酸钠-15N 、 sodium azide 作用下， 生成
  参考文献：
  名称：

  一系列高能金属五唑盐水合物

  摘要：

  单键或双键键合的多氮化合物可分解为二氮（N2），释放的能量非常大。这使它们作为潜在的炸药或推进剂具有吸引力，但也难以以稳定的形式生产。含有氮作为唯一元素的多氮材料以高压聚合物相的形式存在，但是在环境条件下，仅在存在其他提供稳定作用的元素的情况下，才能实现亚稳性。早期的例子是具有五元全氮环的苯基戊唑分子，该化合物在1900年代首次被报道，并在1950年代被表征。还已知含有叠氮化物阴离子（N3-）或戊烯鎓阳离子（N5 +）的盐，以及含有戊唑阴离子，环-N5-的化合物。最近，据报道，含有这种物质的散装材料随后被用于制备固态金属-N5络合物的第一个实例。在这里，我们报告五种金属五唑盐水合物[Na（H2O）（N5）]·2H2O，[M（H2O）4（N5）2]·4H2O（M = Mn，Fe和Co）和[Mg （H2O）6（N5）2]·4H2O，除Co络合物外，在开始的分解温度大于100°C时表现出良好的热

  DOI：

  10.1038/nature23662
• 作为产物：
  描述：

  2,6-二甲基-4-硝基苯酚 在 palladium on activated charcoal 甲酸 作用下， 反应 2.0h， 以1.0 g的产率得到4-氨基-2,6-二甲酚盐酸盐
  参考文献：
  名称：

  Synthesis and characterization of some pyridinium N-phenoxide betaine dyes for second-harmonic generation

  摘要：

  The synthesis and characterization of some pyridinium-N-phenoxide betaine dyes (including Reichardt's dye) for second-harmonic generation (SHG) is described. These dyes are highly solvatochromic, which indicates that they can have large second-order molecular polarizabilities. The effects of substituents on the solvatochromic and optical properties of the betaines are investigated. Also the crystal structure of the betaines is discussed and the molecular geometry in the crystal is compared to that predicted by AM1 calculations. The crystallographic space group of the betaines is found to be centrosymmetric; therefore these dyes are incapable of SHG as crystals. To overcome this obstacle, we have synthesized and characterized a chiral betaine; because of its chirality this compounds must necessarily crystallize in a noncentrosymmetric space group, thereby making it capable of SHG as a crystal. Lastly, the utility of these betaines for SHG in poled polymer films is discussed.

  DOI：

  10.1021/jo00002a017

文献信息

• Mechanistic studies of fluorescent sensors for the detection of reactive oxygen species
  作者：Belinda Heyne、Sara Ahmed、J. C. Scaiano

  DOI：10.1039/b713575k

  日期：——

  Two new sensors for the detection of reactive oxygen species have been synthesized and characterized; they contain the 4-amino-7-nitrobenzofurazan (ABF) moiety covalently tethered to a phenol. Comparison of sensors ABFhd and dABFhd (the latter containing two ortho-methyl groups) shows that introduction of steric bulk leads to an improvement of fluorescent sensor performance, thus confirming our previous predictions based on computational chemistry. ABFhd and dABFhd are new tools for biological applications involving reactive oxygen species, in particular oxygen-centered radicals.

  合成并表征了两种新的活性氧种检测传感器；它们含有共价锚定在酚上的4-氨基-7-硝基苯并呋喃基（ABF）部分。对比传感器ABFhd和dABFhd（后者包含两个正交甲基）表明，引入空间位阻可以提高荧光传感器的性能，从而验证了我们基于计算化学的先前预测。ABFhd和dABFhd是研究活性氧种，特别是以氧为中心的自由基的生物应用的新工具。
• Pharmaceutically active amines
  申请人：Upjohn

  公开号：US05120843A1

  公开（公告）日：1992-06-09

  The aromatic amines (I), alkyl amines (II), bicyclic amines (III). ##STR1## cycloalkyl amines (IV), aromatic bicyclic amines (V), hydroquinone amines (VI), quinone amines (VII), amino-ethers (VIII) and bicyclic amino ethers (IX) are useful as pharmaceutical agents for treating a number of conditions including spinal trauma, mild and/or moderate to severe head injury, etc. Also disclosed is a method of treatment using the 3,4-dihydrobenzopyrans (XI).

  芳香族胺(I)，烷基胺(II)，双环胺(III)。##STR1##环烷基胺(IV)，芳香族双环胺(V)，对苯二酚胺(VI)，醌胺(VII)，氨基醚(VIII)和双环氨基醚(IX)可用作治疗多种疾病的药物，包括脊髓损伤，轻度和/或中度至重度头部损伤等。还公开了使用3,4-二氢苯并吡喃(XI)进行治疗的方法。
• Identification of RIPK3 Type II Inhibitors Using High-Throughput Mechanistic Studies in Hit Triage
  作者：Amy C. Hart、Lynn Abell、Junqing Guo、Michael E. Mertzman、Ramesh Padmanabha、John E. Macor、Charu Chaudhry、Hao Lu、Kevin O’Malley、Patrick J. Shaw、Carolyn Weigelt、Matthew Pokross、Kevin Kish、Kyoung S. Kim、Lyndon Cornelius、Andrew E. Douglas、Deepa Calambur、Ping Zhang、Brian Carpenter、William J. Pitts

  DOI：10.1021/acsmedchemlett.9b00065

  日期：2020.3.12

  Necroptosis has been implicated in a variety of disease states, and RIPK3 is one of the kinases identified to play a critical role in this signaling pathway. In an effort to identify RIPK3 kinase inhibitors with a novel profile, mechanistic studies were incorporated at the hit triage stage. Utilization of these assays enabled identification of a Type II DFG-out inhibitor for RIPK3, which was confirmed by protein crystallography. Structure-based drug design on the inhibitors targeting this previously unreported conformation enabled an enhancement in selectivity against key off-target kinases.
• Benincori, T.; Sannicolo, F., Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 1029 - 1033
  作者：Benincori, T.、Sannicolo, F.

  DOI：——

  日期：——
• PALEY, M. STEVEN;HARRIS, J. MILTON, J. ORG. CHEM., 56,(1991) N, C. 568-574
  作者：PALEY, M. STEVEN、HARRIS, J. MILTON

  DOI：——

  日期：——