2-乙酰氨基-4-溴苯甲醚 | 88301-40-0

• 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: 2-乙酰氨基-4-溴苯甲醚
• 英文名称: N-(5-bromo-2-methoxyphenyl)acetamide
• 英文别名: 5-bromo-2-methoxyacetanilide；acetic acid-(5-bromo-2-methoxy-anilide)；Essigsaeure-(5-brom-2-methoxy-anilid)；5-Brom-2-methoxy-N-acetyl-anilin；2-Acetamido-4-bromoanisole
• CAS: 88301-40-0
• 化学式: C₉H₁₀BrNO₂
• 分子量: 244.088
• InChiKey: ZQDNAIBBLPKWJG-UHFFFAOYSA-N

物化性质

• 熔点：
  122 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
• 沸点：
  348.6±27.0 °C(Predicted)
• 密度：
  1.500±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Acetamido-4-bromoanisole
Synonyms: N-(5-Bromo-2-methoxyphenyl)acetamide

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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: 2-Acetamido-4-bromoanisole
CAS number: 88301-40-0

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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: C9H10BrNO2
Molecular weight: 244.1

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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, 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

反应信息

• 作为反应物：
  描述：

  2-乙酰氨基-4-溴苯甲醚 在 盐酸 作用下， 生成 5-溴-2-甲氧基苯胺
  参考文献：
  名称：

  Madesani, Gazzetta Chimica Italiana, 1932, vol. 62, p. 51,54

  摘要：

  DOI：
• 作为产物：
  描述：

  2-乙酰氨基苯甲醚 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 以88%的产率得到2-乙酰氨基-4-溴苯甲醚
  参考文献：
  名称：

  一种N-(3-乙酰基-2-羟基苯基)乙酰胺的制 备方法

  摘要：

  本发明涉及有机合成和药物技术领域，本发明提供了一种N‑(3‑乙酰基‑2‑羟基苯基)乙酰胺的制备方法，该方法以2‑氨基苯酚为起始原料，先通过氨基乙酰化、酚羟基的甲基化反应后，再进行苯环上的溴代，而后引入乙酰基，最后还原脱溴，得到目标产物，总收率高达41.7％，其中化合物D生成化合物E的过程中，化合物D发生醚键的断裂，能够与乙酰氯反应，生成酚酯，进而发生重排反应。本方法原料来源较广泛、易得，路线容易实现工业化，杂质较少，收率高，并且有效提高了目标产物的纯度。

  公开号：

  CN109824537B

文献信息

• [EN] 1,2,4-TRIAZINE-4-AMINE DERIVATIVES<br/>[FR] DÉRIVÉS DE 1,2,4-TRIAZINE-4-AMINE
  申请人：HEPTARES THERAPEUTICS LTD

  公开号：WO2011095625A1

  公开（公告）日：2011-08-11

  According to the invention there is provided a compound of formula A1 which may be useful in the treatment of a condition or disorder ameliorated by the inhibition of the A1- A2b or, particularly, the A2a receptor wherein the compound of formula A1 has the structure, wherein, A represents Cy1 or HetA; Cy1 represents a 5- to 14-membered aromatic, fully saturated or partially unsaturated carbocyclic ring system comprising one, two or three rings, which Cy1 group is optionally substituted by one or more R4a substituents; HetA represents a 5- to 14-membered heterocyclic group that may be aromatic, fully saturated or partially unsaturated, and which contains one or more heteroatoms selected from O, S and N, which heterocyclic group may comprise one, two or three rings and which HetA group is optionally substituted by one or more R4b substituents; B represents a Cy2 or HetB; Cy2 represents a 3- to 10-membered aromatic, fully saturated or partially unsaturated carbocyclic ring system comprising one or two rings, which Cy2 group is optionally substituted by one or more R4c substituents; HetB represents a 3- to 10-membered heterocyclic group that may be aromatic, fully saturated or partially unsaturated, and which contains one or more heteroatoms selected from O, S and N, which heterocyclic group may comprise one or two rings and which HetB group is optionally substituted by one or more R4d substituents.

  根据该发明提供了一种A1式化合物，可能对通过抑制A1-A2b或特别是A2a受体而得到改善的疾病或紊乱治疗有用，其中A1式化合物具有以下结构，其中，A代表Cy1或HetA；Cy1代表一个由一个、两个或三个环组成的5-至14-成员芳香、完全饱和或部分不饱和的碳环系统，该Cy1基团可选择地被一个或多个R4a取代基所取代；HetA代表一个由一个、两个或三个环组成的5-至14-成员杂环基团，可能是芳香、完全饱和或部分不饱和的，并且含有从O、S和N中选择的一个或多个杂原子，该杂环基团可能包括一个、两个或三个环，且该HetA基团可选择地被一个或多个R4b取代基所取代；B代表Cy2或HetB；Cy2代表一个由一个或两个环组成的3-至10-成员芳香、完全饱和或部分不饱和的碳环系统，该Cy2基团可选择地被一个或多个R4c取代基所取代；HetB代表一个由一个或两个环组成的3-至10-成员杂环基团，可能是芳香、完全饱和或部分不饱和的，并且含有从O、S和N中选择的一个或多个杂原子，该杂环基团可能包括一个或两个环，且该HetB基团可选择地被一个或多个R4d取代基所取代。
• 一种N-(3-乙酰基-2-羟基苯基)乙酰胺的制 备方法
  申请人：重庆医药高等专科学校

  公开号：CN109824537B

  公开（公告）日：2021-12-28

  本发明涉及有机合成和药物技术领域，本发明提供了一种N‑(3‑乙酰基‑2‑羟基苯基)乙酰胺的制备方法，该方法以2‑氨基苯酚为起始原料，先通过氨基乙酰化、酚羟基的甲基化反应后，再进行苯环上的溴代，而后引入乙酰基，最后还原脱溴，得到目标产物，总收率高达41.7％，其中化合物D生成化合物E的过程中，化合物D发生醚键的断裂，能够与乙酰氯反应，生成酚酯，进而发生重排反应。本方法原料来源较广泛、易得，路线容易实现工业化，杂质较少，收率高，并且有效提高了目标产物的纯度。
• SUBSTITUTED DIHYDROPTERIDIN-6-ONE DERIVATIVES, PROCESS FOR THEIR PREPARATION AND THEIR USE AS KINASE INHIBITORS
  申请人：Caruso Michele

  公开号：US20110053944A1

  公开（公告）日：2011-03-03

  Dihydropteridin-6-one derivatives of formula (I) as defined in the specification, and pharmaceutically acceptable salts thereof, process for their preparation and pharmaceutical compositions comprising them are disclosed; the compounds of the invention may be useful, in therapy, in the treatment of diseases associated with a disregulated protein kinase activity, like cancer.

  本发明揭示了式（I）中所定义的Dihydropteridin-6-one衍生物及其药学上可接受的盐，以及它们的制备方法和包含它们的制药组合物；本发明的化合物在治疗与蛋白激酶活性失调相关的疾病，如癌症方面可能有用。
• 1,2,4-TRIAZINE-4-AMINE DERIVATIVES
  申请人：Congreve Miles Stuart

  公开号：US20130029963A1

  公开（公告）日：2013-01-31

  According to the invention there is provided a compound of formula A1 which may be useful in the treatment of a condition or disorder ameliorated by the inhibition of the A 1 -A 2b or, particularly, the A 2a receptor wherein the compound of formula A1 has the structure, wherein, A represents Cy 1 or Het A ; Cy 1 represents a 5- to 14-membered aromatic, fully saturated or partially unsaturated carbocyclic ring system comprising one, two or three rings, which Cy 1 group is optionally substituted by one or more R 4a substituents; Het A represents a 5- to 14-membered heterocyclic group that may be aromatic, fully saturated or partially unsaturated, and which contains one or more heteroatoms selected from O, S and N, which heterocyclic group may comprise one, two or three rings and which HetA group is optionally substituted by one or more R4b substituents; B represents a Cy 2 or Het B ; Cy 2 represents a 3- to 10-membered aromatic, fully saturated or partially unsaturated carbocyclic ring system comprising one or two rings, which Cy 2 group is optionally substituted by one or more R 4c substituents; Het B represents a 3- to 10-membered heterocyclic group that may be aromatic, fully saturated or partially unsaturated, and which contains one or more heteroatoms selected from O, S and N, which heterocyclic group may comprise one or two rings and which Het B group is optionally substituted by one or more R 4d substituents.

  根据本发明提供了一种A1式化合物，该化合物可能有用于治疗通过抑制A1-A2bor，特别是A2a受体而改善的疾病或疾病状态，其中A1式化合物具有以下结构，其中A代表Cy1或HetA；Cy1代表一个5到14个成员的芳香族、完全饱和或部分不饱和的碳环状环系，包括一个、两个或三个环，该Cy1基团可以被一个或多个R4a取代；HetA代表一个5到14个成员的杂环基团，可能是芳香族、完全饱和或部分不饱和的，并且其中包含一个或多个从O、S和N中选择的杂原子，该杂环基团可以包括一个、两个或三个环，该HetA基团可以被一个或多个R4b取代；B代表Cy2或HetB；Cy2代表一个3到10个成员的芳香族、完全饱和或部分不饱和的碳环状环系，包括一个或两个环，该Cy2基团可以被一个或多个R4c取代；HetB代表一个3到10个成员的杂环基团，可能是芳香族、完全饱和或部分不饱和的，并且其中包含一个或多个从O、S和N中选择的杂原子，该杂环基团可以包括一个或两个环，该HetB基团可以被一个或多个R4d取代。
• QUINAZOLINES AS THERAPEUTIC COMPOUNDS AND RELATED METHODS OF USE
  申请人：Suzuki Masaki

  公开号：US20140315886A1

  公开（公告）日：2014-10-23

  Methods of treating disorders using compounds (I) that modulate stri-atal-enriched tyrosine phosphatase (STEP) are described herein. Exemplary disorders include schizophrenia and cognitive deficit. Formula (I).

  本文描述了使用调节纹状体富集的酪氨酸磷酸酶（STEP）的化合物（I）治疗疾病的方法。示例疾病包括精神分裂症和认知缺陷。公式（I）。