5-甲氧基-2-硝基-P-甲苯胺 | 86771-76-8

• 物质功能分类: 有机原料 - 氨基化合物
• 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: 5-甲氧基-2-硝基-P-甲苯胺
• 中文别名: 2-硝基-4-甲基-5-甲氧基苯胺；5-甲氧基-4-甲基-2-硝基苯胺
• 英文名称: 5-methoxy-4-methyl-2-nitroaniline
• 英文别名: 2-Methoxy-4-amino-5-nitrotoluol；2-nitro-4-methyl-5-methoxy aniline；3-amino-4-nitro-6-methylanisole；5-Methoxy-4-methyl-2-nitro-anilin；1-amino-5-methoxy-4-methyl-2-nitrobenzene
• CAS: 86771-76-8
• 化学式: C₈H₁₀N₂O₃
• 分子量: 182.179
• InChiKey: HNGPMYQSCBNTRB-UHFFFAOYSA-N

物化性质

• 熔点：
  155.5℃
• 沸点：
  361.6±37.0 °C(Predicted)
• 密度：
  1.266±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 海关编码：
  2922299090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  应存储在室温下，避免光照，并保持在惰性气体环境中。

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  4,5-二硝基-2-甲基苯甲醚	4,5-dinitro-2-methylanisole	860734-17-4	C8H8N2O5	212.162
  ——	4.5-dinitro-2-hydroxy-toluene	156840-85-6	C7H6N2O5	198.135

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  2-甲基-4-硝基苯甲醚	2-methyl-4-nitroanisole	50741-92-9	C8H9NO3	167.164
  ——	4-methoxy-5-methyl-benzene-1,2-diamine	38608-08-1	C8H12N2O	152.196
  5-甲氧基-4-甲基-2-硝基苯甲腈	5-methoxy-4-methyl-2-nitro-benzonitrile	959137-56-5	C9H8N2O3	192.174

反应信息

• 作为反应物：
  描述：

  5-甲氧基-2-硝基-P-甲苯胺 在 硫酸 、 sodium nitrite 作用下， 生成 2-甲基-4-硝基苯甲醚
  参考文献：
  名称：

  Introduction to Stephen G. West's Murray Award Address

  摘要：

  I am honored to introduce Stephen G. West, the winner of the Henry A. Murray Award for Outstanding Contributions to Personology and the Study of Human Lives. Steve's contributions as a methodologist and statistician are appreciated by anyone who has struggled with complex interactions and unusual research designs. These empirical innovations have contributed enormously to broadening and deepening the kinds of data that can be used to study personality. Perhaps less apparent, but crucial in his selection for this award, is Steve's leadership in diversifying the field of personality psychology. In his capacity as editor of the Journal of Personality in the 1980s and early 1990s, Steve effectively shepherded personology into the mainstream of personality research. Also important was Steve's willingness not only to mentor his own graduate students, but to rescue a considerable number of strays. In his generativity and inclusiveness, Steve has effectively elevated the field of personality and the persons within it.

  DOI：

  10.1111/1467-6494.7103002
• 作为产物：
  描述：

  乙酸-(5-甲氧基-4-甲基-2-硝基苯胺) 在 盐酸 作用下， 以 水 为溶剂， 生成 5-甲氧基-2-硝基-P-甲苯胺
  参考文献：
  名称：

  Discovery and Optimization of Benzotriazine Di-N-Oxides Targeting Replicating and Nonreplicating Mycobacterium tuberculosis

  摘要：

  Compounds bactericidal against both replicating and nonreplicating Mtb may shorten the length of TB treatment regimens by eliminating infections more rapidly. Screening of a panel of antimicrobial and anticancer drug classes that are bioreduced into cytotoxic species revealed that 1,2,4-benzotriazine di-N-oxides (BTOs) are potently bactericidal against replicating and nonreplicating Mtb. Medicinal chemistry optimization, guided by semiempirical molecular orbital calculations, identified a new lead compound (20q) from this series with an MIC of 0.31 mu g/mL against H37Rv and a cytotoxicity (CC50) against Vero cells of 25 mu g/mL. 20q also had equivalent potency against a panel of single-drug resistant strains of Mtb and remarkably selective activity for Mtb over a panel of other pathogenic bacterial strains. 20q was also negative in a L5178Y MOLY assay, indicating low potential for genetic toxicity. These data along with measurements of the physiochemical properties and pharmacokinetic profile demonstrate that BTOs have the potential to be developed into a new class of antitubercular drugs.

  DOI：

  10.1021/jm300123s

文献信息

• Novel cinnamic amides
  申请人：Wellner Eric

  公开号：US20050192289A1

  公开（公告）日：2005-09-01

  E-cinnamic amides of piperazine derivatives according to formula (I) wherein X is chloro or fluoro and R 1 is an aromatic or heteroaromatic group, their pharmaceutically acceptable salts or solvates. The invention also relates to pharmaceutical compositions containing a compound of formula (I) together with a pharmaceutically acceptable carrier. Included are also processes for the preparation of compounds of formula (I), as well as methods for treating mammals suffering from inflammatory, autoimmune, proliferative or hyperproliferative diseases by administering a compound having the formula (I) to said mammal.

  根据公式（I），X为氯或氟，R1为芳香或杂芳基的哌嗪衍生物的E-肉桂酰胺，其药学上可接受的盐或溶剂。该发明还涉及含有公式（I）化合物的药物组合物，以及制备公式（I）化合物的方法，以及通过向哺乳动物施用具有公式（I）的化合物来治疗患有炎症、自身免疫、增殖性或过度增殖性疾病的方法。
• Benzoazine mono-N-oxides and benzoazine 1,4 dioxides and compositions therefrom for the therapeutic use in cancer treatments
  申请人：Auckland Uniservices Limited

  公开号：EP1468688A2

  公开（公告）日：2004-10-20

  The present invention relates to a synergetistic composition comprising one or more benzoazine-mono-N-oxides, and one or more benzoazine 1,4 dioxides for use in cancer therapy. The invention also provides a range of novel 1,2,4 benzoazine-mono-N-oxides and related analogues. These can be used as potentiators of the cytotoxicity of existing anticancer drugs and therapies for cancer treatment.

  本发明涉及一种协同组合物，包括一种或多种苯并噁唑-单-N-氧化物，以及一种或多种苯并噁唑1,4-二氧化物，用于癌症治疗。 该发明还提供了一系列新颖的1,2,4苯并噁唑-单-N-氧化物及相关类似物。这些可以用作增强现有抗癌药物的细胞毒性和癌症治疗的治疗剂。
• Benzotriazine Oxides as Drugs Targeting Mycobacterium Tuberculosis
  申请人：Madrid Peter

  公开号：US20130150369A1

  公开（公告）日：2013-06-13

  Benzotriazine doxides are disclosed as drugs targeting mycobacterium tuberculosis , including novel compounds of formula I:

  Benzotriazine doxides被披露为针对结核分枝杆菌的药物，包括公式I的新化合物。
• WO2007/135417
  申请人：——

  公开号：——

  公开（公告）日：——
• Brown et al., Journal of the Chemical Society, 1949, p. Spl. 113
  作者：Brown et al.

  DOI：——

  日期：——