1-溴-2-氯-5-甲氧基-4-硝基苯 | 1360616-77-8

• 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: 1-溴-2-氯-5-甲氧基-4-硝基苯
• 英文名称: 1-bromo-2-chloro-5-methoxy-4-nitrobenzene
• 英文别名: 5-Bromo-4-chloro-2-nitroanisole
• CAS: 1360616-77-8
• 化学式: C₇H₅BrClNO₃
• 分子量: 266.479
• InChiKey: KVUZPSBQIMNNOA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  55
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-4-chloro-2-nitroanisole
Synonyms: 1-Bromo-2-chloro-5-methoxy-4-nitrobenzene

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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: 5-Bromo-4-chloro-2-nitroanisole
CAS number: 1360616-77-8

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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: C7H5BrClNO3
Molecular weight: 266.5

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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, hydrogen bromide.

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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-溴-2-氯-5-甲氧基-4-硝基苯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 三乙胺 、 对苯二酚 作用下， 以 丙醇 、 正丁醇 为溶剂， 反应 16.0h， 生成 2-(2-chloro-5-methoxy-4-nitrophenyl)-N-(4-(4-methylpiperazin-1-yl)benzyl)ethanamine
  参考文献：
  名称：

  [EN] MODULATORS OF CHK-1 ACTIVITY
  [FR] COMPOSÉS PHARMACEUTIQUES

  摘要：

  公开号：

  WO2011141716A3
• 作为产物：
  描述：

  2-溴-1-氯-4-氟苯 在 硫酸 、 potassium nitrate 作用下， 以 甲醇 为溶剂， 反应 11.5h， 生成 1-溴-2-氯-5-甲氧基-4-硝基苯
  参考文献：
  名称：

  Pharmaceutically Active Pyrazine Derivatives

  摘要：

  该发明提供了抑制或调节Chk-1激酶活性的化合物，适用于癌症治疗。这些化合物具有一般式（1）：和其盐、N-氧化物和互变异构体，其中m为2、3或4；n为0或1；Q1选自键；C(═O)；S(O)；SO2；和长度为1至4个碳原子的烷基链，该链位于基团R4和氮原子之间。N，其中（a）烷基链的1至4个碳原子中的一个或多个可选择地被一个或两个C1-4烷基基团取代；和/或（b）烷基链的1至4个碳原子中的一个碳原子可选择地被环丙烷-1,1-二基或1,1-环丁烷二基团取代；和/或（c）烷基链的1至4个碳原子中的一个碳原子可选择地被C(═O)、S(O)或SO2取代，前提是Q1不含多于一个C(═O)、S(O)或SO2基团；R1选自氢、甲基、氯和溴；R2选自氢、甲基、甲氧基和基团—(O)p-Q2-R5；R3选自氢、基团Hyd1、基团—O-Hyd1和基团—(O)p-Q2-R5；前提是当R2和R3中的一个是—(O)p-Q2-R5时，另一个选自氢、甲氧基和甲基；R4选自氨基、NH-Hyd2、N(Hyd2)2；和含有0、1、2或3个杂原子环成员（O、N和S及其氧化形式）的非芳香碳环或杂环，环可选择地被一个或两个取代基R9取代。还提供了含有这些化合物的药物组合物和制备这些化合物的方法。

  公开号：

  US20140323484A1

文献信息

• [EN] NEW SUBSTITUTED CYANOINDOLINE DERIVATIVES AS NIK INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS DE CYANOINDOLINE UTILISÉS COMME INHIBITEURS DE NIK
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2017125530A1

  公开（公告）日：2017-07-27

  The present invention relates to pharmaceutical agents of formula (I) useful for therapy and/or prophylaxis in a mammal, and in particular to inhibitors of NF- KB-inducing kinase (NIK - also known as MAP3K14) useful for treating diseases such as cancer, inflammatory disorders, metabolic disorders and autoimmune disorders. The invention is also directed to pharmaceutical compositions comprising such compounds, and to the use of such compounds or pharmaceutical compositions for the prevention or treatment of diseases such as cancer, inflammatory disorders, metabolic disorders including obesity and diabetes, and autoimmune disorders.

  本发明涉及一种公式（I）的药物制剂，用于治疗和/或预防哺乳动物中的疾病，特别是用于治疗癌症、炎症性疾病、代谢性疾病和自身免疫性疾病的NF-KB诱导激酶（NIK，也称为MAP3K14）的抑制剂。该发明还涉及包含这些化合物的药物组合物，以及利用这些化合物或药物组合物预防或治疗癌症、炎症性疾病、包括肥胖和糖尿病在内的代谢性疾病以及自身免疫性疾病的用途。
• [EN] NEW SUBSTITUTED AZAINDOLINE DERIVATIVES AS NIK INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS D'AZAINDOLINE SUBSTITUÉS UTILISÉS EN TANT QU'INHIBITEURS DE NIK
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2019008011A1

  公开（公告）日：2019-01-10

  The present invention relates to pharmaceutical agents useful for therapy and/or prophylaxis in a mammal, and in particular to inhibitors of NF-κB-inducing kinase (NIK - also known as MAP3K14) useful for treating diseases such as cancer, inflammatory disorders, metabolic disorders and autoimmune disorders. The invention is also directed to pharmaceutical compositions comprising such compounds, and to the use of such compounds or pharmaceutical compositions for the prevention or treatment of diseases such as cancer, inflammatory disorders, metabolic disorders including obesity and diabetes, and autoimmune disorders.

  本发明涉及对哺乳动物治疗和/或预防有用的药物，特别是对NF-κB诱导激酶（NIK - 也称为MAP3K14）的抑制剂，用于治疗癌症、炎症性疾病、代谢性疾病和自身免疫性疾病。该发明还涉及包含这些化合物的药物组合物，以及利用这些化合物或药物组合物预防或治疗癌症、炎症性疾病、包括肥胖和糖尿病在内的代谢性疾病，以及自身免疫性疾病。
• [EN] PHENOXYMETHYL DERIVATIVES<br/>[FR] DÉRIVÉS DE PHÉNOXYMÉTHYLE
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017037146A1

  公开（公告）日：2017-03-09

  The invention provides novel compounds having the general formula (I), wherein RA, RB, RC, RC1 and W are as defined herein, compositions including the compounds and methods of using the compounds.

  这项发明提供了具有一般式(I)的新化合物，其中RA、RB、RC、RC1和W如本文所定义，包括这些化合物的组合物以及使用这些化合物的方法。
• [EN] PHARMACEUTICALLY ACTIVE PYRAZINE DERIVATIVES<br/>[FR] DÉRIVÉS PYRAZINE PHARMACEUTIQUEMENT ACTIFS
  申请人：SENTINEL ONCOLOGY LTD

  公开号：WO2013072502A1

  公开（公告）日：2013-05-23

  The invention provides compounds which inhibit or modulate the activity of Chk-1 kinase and which are useful in the treatment of cancer. The compounds have the general formula (1) and salts, N-oxides and tautomers thereof, wherein m is 2, 3 or 4; n is 0 or 1; Q1 is selected from a bond; C(=O); S(O); SO2; and an alkylene chain of 1 to 4 carbon atoms in length between the moiety R4 and the nitrogen atom N, wherein (a) one or more of the 1 to 4 carbon atoms of the alkylene chain may optionally be substituted with one or two C1-4 alkyl groups; and/or (b) one carbon atom of the 1 to 4 carbon atoms of the alkylene chain may optionally be replaced by a cyclopropane-1,1 -diyl or 1,1-cyclobutanediyl group; and/or (c) one carbon atom of the 1 to 4 carbon atoms of the alkylene chain may optionally be replaced by C(=O), S(O), or SO2, provided that Q1 contains no more than one C(=O), S(O), or SO2 moiety; R1 is selected from hydrogen, methyl, chlorine and bromine; R2 is selected from hydrogen, methyl, methoxy and a group -(O)p-Q2-R5; R3 is selected from hydrogen, a group Hyd1, a group -O-Hyd1 and a group -(O)p-Q2-R5; provided that when one of R2 and R3 is -(O)p-Q2-R5, the other is selected from hydrogen, methoxy and methyl; and R4 is selected from amino, NH- Hyd2, N(Hyd2)2; and a non-aromatic carbocyclic or heterocyclic ring of 4 to 7 ring members containing 0, 1, 2 or 3 heteroatom ring members selected from O, N and S and oxidised forms thereof; the carbocyclic or heterocyclic ring being optionally substituted with one or two substituents R9. Also provided are pharmaceutical compositions containing the compounds and methods for making the compounds.

  该发明提供了一种抑制或调节Chk-1激酶活性的化合物，用于治疗癌症。这些化合物具有一般式(1)及其盐、N-氧化物和互变异构体，其中m为2、3或4；n为0或1；Q1从键中选择；C(=O)；S(O)；SO2；以及在基团R4和氮原子N之间长度为1到4个碳原子的烷基链中选择的一个烷基链，其中(a)烷基链的1到4个碳原子中的一个或多个可选择地被一个或两个C1-4烷基基团取代；和/或(b)烷基链的1到4个碳原子中的一个碳原子可选择地被环丙烷-1,1-二基或1,1-环丁二基基团取代；和/或(c)烷基链的1到4个碳原子中的一个碳原子可选择地被C(=O)、S(O)或SO2取代，前提是Q1不含多于一个C(=O)、S(O)或SO2基团；R1从氢、甲基、氯和溴中选择；R2从氢、甲基、甲氧基和一个基团-(O)p-Q2-R5中选择；R3从氢、基团Hyd1、基团-O-Hyd1和基团-(O)p-Q2-R5中选择；前提是当R2和R3中的一个为-(O)p-Q2-R5时，另一个从氢、甲氧基和甲基中选择；R4从氨基、NH-Hyd2、N(Hyd2)2；和含有0、1、2或3个异原子环成员（O、N和S）及其氧化形式的非芳香碳环或杂环，环可选择地用一个或两个取代基R9取代。还提供了含有这些化合物的药物组合物和制备这些化合物的方法。
• PHARMACEUTICAL COMPOUNDS
  申请人：Boyle Robert George

  公开号：US20130065900A1

  公开（公告）日：2013-03-14

  The invention provides a compound of the formula (1): or a salt, N-oxide or tautomer thereof; wherein R 1 is cyano or C 1-4 alkyl; R 2 is hydrogen or C 1-4 alkyl; R 3 is hydrogen or C 1-4 alkyl; R 4 and R 5 are the same or different and each is selected from hydrogen, saturated C 1-4 hydrocarbyl and saturated C 1-4 hydrocarbyloxy; R 6 and R 7 are the same or different and each is selected from hydrogen, halogen, CN, C 1-4 alkyl and C 1-4 alkoxy wherein the C 1-4 alkyl and C 1-4 alkoxy are each optionally substituted with hydroxy, C 1-2 alkoxy or by one or more flourine atoms; R 8 is hydrogen or C 1-4 alkyl; Q is an alkylene chain of 1 to 4 carbon atoms in length between the moiety Ar and the nitrogen atom N, wherein one or more of the 1 to 4 carbon atoms of the alkylene chain may optionally be substituted with one or two C 1-4 alkyl groups, or wherein one carbon atom of the 1 to 4 carbon atoms of the alkylene chain may optionally be substituted with a group —CH 2 CH 2 — which together with the said one carbon atom forms a cyclopropyl group; m is 1, 2, 3 or 4; n is 0 or 1; and Ar is a monocyclic or bicyclic aryl or heteroaryl group of 5 to 10 ring members containing 0, 1, 2, 3 or 4 heteroatom ring members selected from O, N and S, the aryl or heteroaryl group being optionally substituted with one to four substituents R 13 as defined in the claims. The compounds are inhibitors of Chk-1 kinase and are active against cancers.

  本发明提供了化合物的公式（1）：或其盐，N-氧化物或互变异构体；其中R1是氰基或C1-4烷基；R2是氢或C1-4烷基；R3是氢或C1-4烷基；R4和R5相同或不同，每个都选择自氢，饱和的C1-4烃基和饱和的C1-4烃基氧；R6和R7相同或不同，每个都选择自氢，卤素，CN，C1-4烷基和C1-4烷氧，其中C1-4烷基和C1-4烷氧均可选地用羟基，C1-2烷氧或一个或多个氟原子取代；R8是氢或C1-4烷基；Q是长度为1到4个碳原子的烷基链，在基团Ar和氮原子N之间，其中1到4个碳原子中的一个或多个可以可选地用一个或两个C1-4烷基取代，或其中1个碳原子可以可选地用一个—CH2CH2—基团取代，与所述1个碳原子一起形成环丙基基团；m为1、2、3或4；n为0或1；Ar是一个含有0、1、2、3或4个杂环原子环成的5到10个环成员的单环或双环芳基或杂芳基，所述芳基或杂芳基可选地用一到四个定义如权利要求中所定义的取代基R13取代。这些化合物是Chk-1激酶的抑制剂，对癌症具有活性。