4-溴-3-甲氧基苯甲酸甲酯 | 17100-63-9

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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-3-甲氧基苯甲酸甲酯
• 中文别名: 3-甲氧基-4-溴苯甲酸甲酯
• 英文名称: methyl 4-bromo-3-methoxybenzoate
• 英文别名: 4-bromo-3-methoxy-benzoic acid methyl ester
• CAS: 17100-63-9
• 化学式: C₉H₉BrO₃
• 分子量: 245.073
• InChiKey: XLKDKHRGIJWOSN-UHFFFAOYSA-N

物化性质

• 熔点：
  58-61
• 沸点：
  172-173 °C
• 密度：
  1.462±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  | 室温且干燥 |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 4-bromo-3-methoxybenzoate
Synonyms: 4-Bromo-3-methoxybenzoic acid methyl ester

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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: Methyl 4-bromo-3-methoxybenzoate
CAS number: 17100-63-9

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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: C9H9BrO3
Molecular weight: 245.1

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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, 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：

  4-溴-3-甲氧基苯甲酸甲酯 在 sodium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 6.0h， 以66%的产率得到4-溴-3-甲氧基苯甲酸
  参考文献：
  名称：

  Elongated and substituted triazine-based tricarboxylic acid linkers for MOFs

  摘要：

  基于新三嗪基三羧酸连接剂的研究成果作为三嗪三苯甲酸（TATB）的延伸衍生物而制备。此外，引入了功能基团（NO₂，NH₂，OMe，OH）以便进行MOFs的潜在后合成修饰（PSM）。通过不对称三聚物化反应，将一个酸氯化物（OMe或NO₂取代）与两当量未取代的腈混合，得到功能化的三(4-溴芳基)三嗪“核心”（3a，3b）。将核心3与适当的苯基和联苯基硼酸衍生物进行三次铃木偶联反应，得到延伸的三羧酸连接剂，即羧酸17和20或它们的酯16和19。还对硝基基团进行还原并裂解甲氧基团，得到相应的氨基和羟基取代的三嗪连接剂。

  DOI：

  10.3762/bjoc.12.219
• 作为产物：
  描述：

  间羟基苯甲酸 在 硫酸 、 溴 、 potassium carbonate 、 溶剂黄146 作用下， 以 甲醇 、 乙醇 、 丙酮 为溶剂， 反应 19.5h， 生成 4-溴-3-甲氧基苯甲酸甲酯
  参考文献：
  名称：

  Elongated and substituted triazine-based tricarboxylic acid linkers for MOFs

  摘要：

  基于新三嗪基三羧酸连接剂的研究成果作为三嗪三苯甲酸（TATB）的延伸衍生物而制备。此外，引入了功能基团（NO₂，NH₂，OMe，OH）以便进行MOFs的潜在后合成修饰（PSM）。通过不对称三聚物化反应，将一个酸氯化物（OMe或NO₂取代）与两当量未取代的腈混合，得到功能化的三(4-溴芳基)三嗪“核心”（3a，3b）。将核心3与适当的苯基和联苯基硼酸衍生物进行三次铃木偶联反应，得到延伸的三羧酸连接剂，即羧酸17和20或它们的酯16和19。还对硝基基团进行还原并裂解甲氧基团，得到相应的氨基和羟基取代的三嗪连接剂。

  DOI：

  10.3762/bjoc.12.219
• 作为试剂：
  描述：

  4-溴-3-甲氧基苯甲酸 在 potassium phosphate 、 sodium azide 、 4-溴-3-甲氧基苯甲酸甲酯 、 水 、 三乙胺 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 ((2R)-4-azido-2-(2-fluorophenyl)pyrrolidin-1-yl)(3-methoxy-4-(1H-pyrazo-4-yl)phenyl)methanone
  参考文献：
  名称：

  [EN] TIED-BACK BENZAMIDE DERIVATIVES AS POTENT ROCK INHIBITORS
  [FR] DÉRIVÉS RATTACHÉS DE BENZAMIDE UTILISÉS COMME PUISSANTS INHIBITEURS DE ROCK

  摘要：

  本发明提供了式（I）的化合物或其立体异构体、互变异构体或其药学上可接受的盐，其中所有变量如本文所定义。这些化合物是选择性ROCK抑制剂。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗心血管、平滑肌、肿瘤学、神经病理学、自身免疫、纤维化和/或炎症性疾病的方法。

  公开号：

  WO2016028971A1

文献信息

• Antithrombotic agents
  申请人：Eli Lilly And Company

  公开号：US06350774B1

  公开（公告）日：2002-02-26

  This application relates to novel compounds of formula (I) (and their pharmaceutically acceptable salts), as defined herein, processes and intermediates for their preparation, pharmaceutical formulations comprising the novel compounds of formula (I), and the use of the compounds of formula (I) as thrombin inhibitors.

  这项申请涉及到式(I)的新化合物（及其药用可接受的盐），如本文所定义，用于它们的制备的工艺和中间体，包括式(I)的新化合物的药物配方，以及将式(I)的化合物用作凝血酶抑制剂。
• Pyrrolobenzodiazepine arylcarboxamides and derivatives thereof as follicle-stimulating hormone receptor antagonists
  申请人：Failli A. Amedeo

  公开号：US20060199806A1

  公开（公告）日：2006-09-07

  This invention provides pyrrolobenzodiazepine arylcarboxamides selected from those of Formula (1), which act as follicle stimulating hormone receptor antagonists, as well as pharmaceutical compositions and methods of treatment

  这项发明提供了从式（1）中选择的吡咯苯并二氮杂环芳基甲酰胺，其作为促卵泡生成激素受体拮抗剂，以及药物组合物和治疗方法。
• Pyrrolobenzodiazepine pyridine carboxamides and derivatives as follicle-stimulating hormone receptor antagonists
  申请人：Failli A. Amedeo

  公开号：US20060287522A1

  公开（公告）日：2006-12-21

  This invention provides pyrrolobenzodiazepine pyridine carboxamides selected from those of Formula (1), which act as follicle stimulating hormone receptor antagonists. The invention also provides pharmaceutical compositions and methods of treatment utilizing the compounds of Formulae (1) and (2).

  这项发明提供了从式（1）中选择的吡咯苯并二氮杂吡咯烷吡啶羧酰胺，其作为卵泡刺激素受体拮抗剂。该发明还提供了利用式（1）和（2）化合物的药物组合物和治疗方法。
• TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF
  申请人：Merck Patent GmbH

  公开号：US20160376283A1

  公开（公告）日：2016-12-29

  The present invention relates to compounds of Formula I and pharmaceutically acceptable compositions thereof, useful as TBK/IKKε inhibitors.

  本发明涉及式I化合物及其药用可接受的组合物，用作TBK/IKKε抑制剂。
• [EN] BIS-(SULFONYLAMINO) DERIVATIVES FOR TREATMENT OF PAIN AND INFLAMMATION<br/>[FR] DÉRIVÉS BIS-(SULFONYLAMINO) DESTINÉS AU TRAITEMENT DE LA DOULEUR ET DE L'INFLAMMATION
  申请人：ASTRAZENECA AB

  公开号：WO2010132016A1

  公开（公告）日：2010-11-18

  The invention provides compounds of formula (I) wherein R1, R2, R3, A and m are as defined in the specification and optical isomers, racemates and tautomers thereof, and pharmaceutically acceptable salts thereof; together with processes for their preparation, pharmaceutical compositions containing them and their use in therapy. The compounds are inhibitors of microsomal prostaglandin E synthase-1.

  该发明提供了式（I）的化合物，其中R1、R2、R3、A和m如规范中定义，并且其光学异构体、消旋体和互变异构体，以及其药学上可接受的盐；以及它们的制备方法、含有它们的药物组合物以及它们在治疗中的应用。这些化合物是微粒体前列腺素E合成酶-1的抑制剂。