5-溴-N-甲基-2-硝基苯胺 | 302800-13-1

• 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-溴-N-甲基-2-硝基苯胺
• 英文名称: 5-bromo-N-methyl-2-nitroaniline
• CAS: 302800-13-1
• 化学式: C₇H₇BrN₂O₂
• mdl: MFCD09862513
• 分子量: 231.049
• InChiKey: FTVGSRGPTYFWRQ-UHFFFAOYSA-N

物化性质

• 沸点：
  327.5±32.0 °C(Predicted)
• 密度：
  1.687

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  57.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2921430090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P310,P330,P361,P403+P233,P405,P501
• 危险品运输编号：
  2811
• 危险性描述：
  H301,H311,H331
• 储存条件：
  存储条件：2-8°C，避光、干燥、密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-N-methyl-2-nitroaniline
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: 5-Bromo-N-methyl-2-nitroaniline
CAS number: 302800-13-1

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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: C7H7BrN2O2
Molecular weight: 231.0

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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 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
  5-溴-2-硝基苯胺	5-bromo-2-nitroaniline	5228-61-5	C6H5BrN2O2	217.022
  1,2-二硝基-4-溴化苯	4-bromo-1,2-dinitrobenzene	610-38-8	C6H3BrN2O4	247.005

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	5-Bromo-N-(2-chloroethyl)-N-methyl-2-nitrobenzenamine	1532517-54-6	C9H10BrClN2O2	293.548
  4-溴-2-甲基氨基苯胺	4-bromo-N2-methylbenzene-1,2-diamine	337915-79-4	C7H9BrN2	201.066
  ——	N-(5-bromo-2-nitrophenyl)-2-methoxy-N-methylacetamide	1447911-31-0	C10H11BrN2O4	303.112
  5-溴-2-(甲基氨基)苯胺	4-bromo-N1-methylbenzene-1,2-diamine	69038-76-2	C7H9BrN2	201.066

反应信息

• 作为反应物：
  描述：

  5-溴-N-甲基-2-硝基苯胺 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 铁粉 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 50.0~130.0 ℃ 、405.33 kPa 条件下， 反应 17.0h， 生成 methyl 3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate
  参考文献：
  名称：

  [EN] CRBN LIGANDS AND USES THEREOF
  [FR] LIGANDS CRBN ET UTILISATIONS DE CES DERNIERS

  摘要：

  本发明提供了化合物、其组合物以及使用这些化合物来抑制CRBN并治疗CRBN介导的疾病的方法。

  公开号：

  WO2019060693A1
• 作为产物：
  描述：

  (3-methylamino-4-nitro-phenyl)-arsonic acid 在 水 、 氢溴酸 作用下， 生成 5-溴-N-甲基-2-硝基苯胺
  参考文献：
  名称：

  Phillips, Journal of the Chemical Society, 1930, p. 2400

  摘要：

  DOI：
• 作为试剂：
  描述：

  2-氟-4-溴硝基苯 、 甲胺 在 乙酸乙酯 、 水 、 Sodium sulfate-III 、 5-溴-N-甲基-2-硝基苯胺 作用下， 以 乙醇 为溶剂， 反应 13.0h， 以leaving the title compound, 5-bromo-N-methyl-2-nitroaniline (1-2)的产率得到5-溴-N-甲基-2-硝基苯胺
  参考文献：
  名称：

  Positive allosteric modulators of MGLUR2

  摘要：

  本发明涉及苯并咪唑酮衍生物，其为mGluR2受体的正向变构调节剂，可用于治疗或预防与谷氨酸功能障碍有关的神经和精神障碍以及涉及mGluR2受体的疾病。本发明还涉及包含这些化合物的制药组合物以及在预防或治疗与代谢型谷氨酸受体有关的疾病，如精神分裂症中使用这些化合物和组合物的用途。

  公开号：

  US08993779B2

文献信息

• [EN] MERTK DEGRADERS AND USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION DE MERTK ET LEURS UTILISATIONS
  申请人：KYMERA THERAPEUTICS INC

  公开号：WO2020010210A1

  公开（公告）日：2020-01-09

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用相同的方法。
• IRAK DEGRADERS AND USES THEREOF
  申请人：Kymera Therapeutics, Inc.

  公开号：US20190192668A1

  公开（公告）日：2019-06-27

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用这些化合物的方法。
• [EN] STAT DEGRADERS AND USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION DE STAT ET LEURS UTILISATIONS
  申请人：KYMERA THERAPEUTICS INC

  公开号：WO2021188696A1

  公开（公告）日：2021-09-23

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用相同的方法。
• [EN] PYRAZOLO[1,5-A]PYRIMIDINYL CARBOXAMIDE COMPOUNDS AND THEIR USE IN THE TREATMENT OF MEDICAL DISORDERS<br/>[FR] COMPOSÉS DE PYRAZOLO[1,5-A]PYRIMIDINYL CARBOXAMIDE ET LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES MÉDICAUX
  申请人：LYSOSOMAL THERAPEUTICS INC

  公开号：WO2017176960A1

  公开（公告）日：2017-10-12

  The invention provides substituted pyrazolo[1,5-a]pyrimidinyl carboxamide and related organic compounds, compositions containing such compounds, medical kits, and methods for using such compounds and compositions to treat medical disorders, e.g., Gaucher disease, Parkinson's disease, Lewy body disease, dementia, or multiple system atrophy, in a patient. Exemplary substituted pyrazolo[1,5-a]pyrimidinyl carboxamide compounds described herein include 2-heterocyclyl-4-alkyl-pyrazolo[1,5-a]pyrirnidine-3-carboxarnide compounds and variants thereof.

  本发明提供了取代的吡唑[1,5-a]嘧啶基甲酰胺及其相关有机化合物，包含此类化合物的组合物，医疗包，以及使用此类化合物和组合物治疗医疗障碍的方法，例如，戈谢病，帕金森病，路易体病，痴呆症或多系统萎缩症。所述的代表性的取代吡唑[1,5-a]嘧啶基甲酰胺化合物包括2-杂环基-4-烷基-吡唑[1,5-a]嘧啶-3-甲酰胺化合物及其变体。
• [EN] BENZIMIDAZOLE DERIVATIVES AND USES THEREOF<br/>[FR] DÉRIVÉS DE BENZIMIDAZOLE ET LEURS UTILISATIONS
  申请人：PELOTON THERAPEUTICS INC

  公开号：WO2015175845A1

  公开（公告）日：2015-11-19

  Benzimidazole derivatives of Formula I, that modulate the activity of ACSS2 are disclosed for therapeutic use. The fused imidazole ring of the compounds disclosed has a diarylmethyl or diarylmethanol moiety attached at the 2-position and the compounds have at least one other substituent at the 5 or 6 position of the benzimidazole. Also disclosed are methods of using the benzimidazole compounds for the treatment of diseases or disorders, such as cancer.

  公开了公式I的苯并咪唑衍生物，其调节ACSS2的活性，用于治疗。所公开的化合物的融合咪唑环在2位上连接有二芳基甲基或二芳基甲醇基团，并且这些化合物在苯并咪唑的5位或6位至少有另一个取代基。还公开了使用苯并咪唑化合物治疗疾病或疾病的方法，如癌症。