4-溴-2-氟-6-硝基甲苯 | 502496-34-6

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类卤化物
• 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: 4-溴-2-氟-6-硝基甲苯
• 中文别名: 2-氟-4-溴-6-硝基甲苯
• 英文名称: 5-bromo-1-fluoro-2-methyl-3-nitrobenzene
• 英文别名: 4-bromo-2-fluoro-6-nitrotoluene
• CAS: 502496-34-6
• 化学式: C₇H₅BrFNO₂
• 分子量: 234.025
• InChiKey: QZUIGBPWEFMEEV-UHFFFAOYSA-N

物化性质

• 沸点：
  261.7±35.0 °C(Predicted)
• 密度：
  1.696±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn,Xi
• 海关编码：
  2904909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-2-fluoro-6-nitrotoluene
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: 4-Bromo-2-fluoro-6-nitrotoluene
CAS number: 502496-34-6

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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: C7H5BrFNO2
Molecular weight: 234

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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 fluoride, 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

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
  2-甲基-3-硝基-5-溴苯胺	5-bromo-2-methyl-3-nitroaniline	864550-40-3	C7H7BrN2O2	231.049
  4-溴-2,6-二硝基甲苯	5-bromo-2-methyl-1,3-dinitrobenzene	95192-64-6	C7H5BrN2O4	261.032

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  5-溴-3-氟-2-甲基苯胺	5-bromo-3-fluoro-2-methylaniline	886761-86-0	C7H7BrFN	204.042
  ——	2-amino-4-bromo-6-fluorobenzaldehyde	——	C7H5BrFNO	218.025
  ——	1-fluoro-5-(3-fluorophenyl)-2-methyl-3-nitrobenzene	1427407-63-3	C13H9F2NO2	249.217

反应信息

• 作为反应物：
  描述：

  4-溴-2-氟-6-硝基甲苯 在 四(三苯基膦)钯 、 亚硝酸特丁酯 、 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 、 copper(ll) bromide 作用下， 以 1,4-二氧六环 、 乙醇 、 乙腈 为溶剂， 反应 49.0h， 生成 1-bromo-3-fluoro-5-(3-fluorophenyl)-2-methyl-benzene
  参考文献：
  名称：

  [EN] ANILINE DERIVATIVES,THEIR PREPARATION AND THEIR THERAPEUTIC APPLICATION
  [FR] DÉRIVÉS D'ANILINE, LEUR PRÉPARATION ET LEUR APPLICATION THÉRAPEUTIQUE

  摘要：

  公开号：

  WO2013037705A9
• 作为产物：
  描述：

  2,6-二硝基甲苯 在 吡啶 、 ammonium sulfide 、 亚硝酸特丁酯 、 1,3-二溴-5,5-二甲基海因 、 硫酸 、 三氟化硼乙醚 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 水 为溶剂， 反应 4.5h， 生成 4-溴-2-氟-6-硝基甲苯
  参考文献：
  名称：

  [EN] INHIBITORS OF KRAS G12C
  [FR] INHIBITEURS DE K-RAS G12C

  摘要：

  提供了作为G12C突变KRAS蛋白抑制剂活性的化合物。这些化合物具有以下结构（I）：或其药用可接受的盐、互变异构体、前药或立体异构体，其中R1、R2a、R3a、R3b、R4a、R4b、G1、G2、L1、L2、m1、m2、A、B、W、X、Y、Z和E如本文所定义。还提供了与制备和使用这些化合物相关的方法，包括含有这些化合物的药物组合物以及调节G12C突变KRAS蛋白活性以治疗癌症等疾病的方法。

  公开号：

  WO2015054572A1

文献信息

• [EN] INDOLE DERIVATIVES INHIBITORS OF ENZYME LACTATE DEHYDROGENASE (LDH)<br/>[FR] INHIBITEURS DE DÉRIVÉS D'INDOLE DE L'ENZYME LACTATE DÉHYDROGÉNASE (LDH)
  申请人：UNIV PISA

  公开号：WO2013092753A1

  公开（公告）日：2013-06-27

  The present invention encompasses compounds having general formula (I) able to inhibit the lactate production (lactic acid) involved in the angiogenesis of tumoral tissues, in the glycolytic metabolic process of tumoral cells, of immune system cells in asthmatic diseases, in vascular cells in the pulmonary hypertension, in the treatment of chronic back pain or hyperoxaluria, and in the process by which the parasites protozoan causing malaria obtain most of the necessary energy

  本发明涵盖了具有一般式（I）的化合物，能够抑制与肿瘤组织血管生成中涉及的乳酸产生（乳酸）有关的过程，抑制肿瘤细胞的糖酵解代谢过程，抑制哮喘疾病中免疫系统细胞的过程，抑制肺动脉高压中血管细胞的过程，用于治疗慢性背痛或高草酸尿症，并抑制引起疟疾的原虫寄生虫获得大部分必要能量的过程。
• Discovery and Structure–Activity Relationships of <i>N</i> ‐Aryl 6‐Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors
  作者：Nicolas Boutard、Arkadiusz Białas、Aleksandra Sabiniarz、Paweł Guzik、Katarzyna Banaszak、Artur Biela、Marcin Bień、Anna Buda、Barbara Bugaj、Ewelina Cieluch、Anna Cierpich、Łukasz Dudek、Hans‐Michael Eggenweiler、Joanna Fogt、Monika Gaik、Andrzej Gondela、Krzysztof Jakubiec、Mirek Jurzak、Agata Kitlińska、Piotr Kowalczyk、Maciej Kujawa、Katarzyna Kwiecińska、Marcin Leś、Ralph Lindemann、Monika Maciuszek、Maciej Mikulski、Paulina Niedziejko、Alicja Obara、Henryk Pawlik、Tomasz Rzymski、Magdalena Sieprawska‐Lupa、Marta Sowińska、Joanna Szeremeta‐Spisak、Agata Stachowicz、Mateusz M. Tomczyk、Katarzyna Wiklik、Łukasz Włoszczak、Sylwia Ziemiańska、Adrian Zarębski、Krzysztof Brzózka、Mateusz Nowak、Charles‐Henry Fabritius

  DOI：10.1002/cmdc.201800569

  日期：2019.1.8

  is the ubiquitous and hypoxia‐induced isoform of PFK‐2, are reported. X‐ray crystallography and docking were instrumental in the design and optimisation of a series of N‐aryl 6‐aminoquinoxalines. The most potent representative, N‐(4‐methanesulfonylpyridin‐3‐yl)‐8‐(3‐methyl‐1‐benzothiophen‐5‐yl)quinoxalin‐6‐amine, displayed an IC50 of 14 nm for the target and an IC50 of 0.49 μm for fructose‐2,6‐biphosphate

  癌细胞的能量和生物质生产在很大程度上被有氧糖酵解所支持，这就是所谓的Warburg效应。该过程受关键酶的调节，其中磷酸果糖激酶PFK-2通过产生果糖-2,6-二磷酸而起重要作用。磷酸果糖激酶PFK-1执行的最有效的糖酵解限速步骤激活剂。本文介绍了6-磷酸果糖-2-激酶/果糖-2,6-二磷酸酯酶3（PFKFB3）的新型抑制剂的合成，生物学评估以及其结构与活性之间的关系，PFKFB3是一种普遍存在且由低氧引起的PFK-2亚型，被报道。X射线晶体学和对接有助于设计和优化一系列N-芳基6-氨基喹喔啉。最有力的代表，N-（4-甲磺酰基吡啶-3-基）-8-（3-甲基-1-苯并噻吩-5-基）喹喔啉-6-胺，目标物的IC 50为14 n m，0.4的IC 50为0.49μm m为人类结肠癌HCT116细胞中果糖2,6-二磷酸的产生。这项工作为PFKFB3抑制剂领域的发展提供了新的机会。
• [EN] N-HETEROARYL INDAZOLE DERIVATIVES AS LRRK2 INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND USES THEREOF<br/>[FR] DÉRIVÉS DE N-HETEROARYL INDAZOLE EN TANT QU'INHIBITEURS DE LRRK2, COMPOSITIONS PHARMACEUTIQUES ET LEURS UTILISATIONS
  申请人：MERCK SHARP & DOHME

  公开号：WO2020092136A1

  公开（公告）日：2020-05-07

  The present invention is directed to substituted certain N-heteroaryl indazole derivatives of Formula (I): and pharmaceutically acceptable salts thereof, wherein R1, R2, R3, X, Y, and Z are as defined herein, which are potent inhibitors of LRRK2 kinase and may be useful in the treatment or prevention of diseases in which the LRRK2 kinase is involved, such as Parkinson's Disease and other diseases and disorders described herein. The invention is also directed to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of diseases, such as Parkinson's disease, in which LRRK-2 kinase is involved.

  本发明涉及对式(I)的某些N-杂芳基吲唑衍生物进行取代：以及药学上可接受的盐，其中R1、R2、R3、X、Y和Z如本文所述定义，它们是LRRK2激酶的强效抑制剂，可能对治疗或预防LRRK2激酶参与的相关疾病有益，例如帕金森病和其他在本发明中描述的疾病和障碍。本发明还涉及包含这些化合物的药物组合物，以及这些化合物和组合物在预防或治疗LRRK-2激酶参与的疾病，如帕金森病中的应用。
• [EN] SUBSTITUTED QUINOXALINE DERIVATIVES<br/>[FR] DÉRIVÉS DE QUINOXALINE SUBSTITUÉS
  申请人：SELVITA S A

  公开号：WO2016180537A1

  公开（公告）日：2016-11-17

  The present invention relates to substituted quinoxaline derivatives. These compounds are useful for the prevention and/or treatment of several medical conditions including hyperproliferative disorders and diseases.

  这项发明涉及取代喹喔啉衍生物。这些化合物对预防和/或治疗包括过度增殖性疾病在内的多种医疗状况具有用处。
• [EN] BRD4-JAK2 INHIBITORS<br/>[FR] INHIBITEURS DE BRD4-JAK2
  申请人：H LEE MOFFITT CANCER CT & RES

  公开号：WO2020051572A1

  公开（公告）日：2020-03-12

  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。