1-(2-氯-4-硝基苯基)-4-甲基哌嗪 | 16154-62-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 1-(2-氯-4-硝基苯基)-4-甲基哌嗪
• 英文名称: 1-(2-chloro-4-nitrophenyl)-4-methylpiperazine
• CAS: 16154-62-4
• 化学式: C₁₁H₁₄ClN₃O₂
• mdl: MFCD00030787
• 分子量: 255.704
• InChiKey: UFFIYCVVTWWGGH-UHFFFAOYSA-N

物化性质

• 熔点：
  106 °C
• 沸点：
  384.9±42.0 °C(Predicted)
• 密度：
  1.300±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.454
• 拓扑面积：
  52.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1-(2-Chloro-4-nitrophenyl)-4-methylpiperazine
CAS number: 16154-62-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C11H14ClN3O2
Molecular weight: 255.7

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-(2-氯-4-硝基苯基)-4-甲基哌嗪 在 盐酸 、 platinum(IV) oxide 、 氢气 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 6.0h， 生成 5-methyl-N⁴-(4-chloro-[3-(1,1-dimethylethylsulfonamido)]phenyl)-N²-[4-(4-methylpiperazin-1-yl)-3-chlorophenyl]pyrimidine-2,4-diamine
  参考文献：
  名称：

  [EN] POTENT DUAL BRD4-KINASE INHIBITORS AS CANCER THERAPEUTICS
  [FR] PUISSANTS DOUBLES INHIBITEURS DE BRD4 ET DE KINASE À UTILISER EN TANT QU'AGENTS THÉRAPEUTIQUES ANTICANCÉREUX

  摘要：

  本文披露了一些抑制BRD4的化合物及其在癌症治疗中的应用。还披露了筛选BRD4选择性抑制剂的方法。在某些方面，披露了Formula I-IV的化合物。

  公开号：

  WO2016022460A1
• 作为产物：
  描述：

  N-甲基哌嗪 、 3,4-二氯硝基苯 在 1,3-双(二苯基膦)丙烷 、 potassium hydrogencarbonate 、 cobalt(II) chloride 作用下， 以 对二甲苯 为溶剂， 反应 4.0h， 以75%的产率得到1-(2-氯-4-硝基苯基)-4-甲基哌嗪
  参考文献：
  名称：

  钴催化氯硝基苯与仲胺的CN成键反应

  摘要：

  在催化量的氯化钴 (II) 存在下，环状仲胺与单或二氯硝基苯反应。磷烷配体有利于反应，尽管咬角效应不强。形成的硝基取代叔胺作为生物活性化合物很重要，也可以作为合成取代苯胺的中间体。这项工作代表了第一种钴催化的 CN 键形成反应方法，涉及芳族氯化物和环状仲胺。该反应具有邻位和对位选择性，间位取代的卤化物在此过程中不反应。

  DOI：

  10.1002/ejoc.201000862

文献信息

• [EN] PYRROLO[2,3-D]PYRIMIDINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS DE PYRROLO[2,3-D]PYRIMIDINE ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER
  申请人：SENTINEL ONCOLOGY LTD

  公开号：WO2021074251A1

  公开（公告）日：2021-04-22

  The invention provides compounds of the formula (1): or a salt or tautomer thereof wherein A, R1, R2, R3, R4, R5 and R6 are as defined herein. The compounds are inhibitors of Wee1 and/or PLK1 kinase and are envisaged to be useful in the treatment of cancers.

  这项发明提供了式（1）的化合物：或其盐或互变异构体，其中A、R1、R2、R3、R4、R5和R6如本文所定义。这些化合物是Wee1和/或PLK1激酶的抑制剂，预计在癌症治疗中有用。
• WEE1抑制剂及其制备和用途
  申请人：首药控股（北京）有限公司

  公开号：CN111718348A

  公开（公告）日：2020-09-29

  本发明涉及WEE1抑制剂及其制备和用途。本发明涉及式(I)化合物、或其药学上可接受的盐、溶剂化物、多晶型物或异构体，及其在制备用来治疗跟WEE1活性相关的疾病的药物中的用途。
• 9-(P-phenylazoanilino)-7-methyl-1H-imidazo[4,5-f]quinolines
  申请人：Morton-Norwich Products, Inc.

  公开号：US03947434A1

  公开（公告）日：1976-03-30

  A series of 9-(substituted amino)imidazo[4,5-f]quinolines are effective anthelmintic agents; particularly in respect to the tapeworm Hymenolepis nana.

  一系列9-(取代氨基)咪唑并[4,5-f]喹啉是有效的驱虫药物；特别对于绦虫Hymenolepis nana。
• [EN] BRD4-KINASE INHIBITORS AS CANCER THERAPEUTICS<br/>[FR] INHIBITEURS DE BRD4-KINASE À UTILISER EN TANT QU'AGENTS THÉRAPEUTIQUES ANTICANCÉREUX
  申请人：H LEE MOFFITT CANCER CENTER & RES INST INC

  公开号：WO2017066428A1

  公开（公告）日：2017-04-20

  Disclosed herein are compounds that are inhibitors of BDR4 and their use in the treatment of cancer. Methods of screening for selective inhibitors of BDR4 are also disclosed. In certain aspects, disclosed are compounds of Formula I through IV.

  本文披露了一些抑制BDR4的化合物及其在癌症治疗中的应用。还披露了筛选BDR4选择性抑制剂的方法。在某些方面，披露了公式I至IV的化合物。
• [EN] PYRAZOLYL-PYRIMIDINES AS KINASE INHIBITORS<br/>[FR] PYRAZOLYL-PYRIMIDINES UTILISÉS EN TANT QU'INHIBITEURS DE KINASE
  申请人：GLAXO GROUP LTD

  公开号：WO2011120026A1

  公开（公告）日：2011-09-29

  Disclosed are compounds having the formula (I): wherein Z, n, R1, R1A, R3, R4, and R5 are as defined herein, and methods of making and using the same.

  揭示了具有化学式（I）的化合物：其中Z、n、R1、R1A、R3、R4和R5如本文所定义，并且揭示了制备和使用这些化合物的方法。