2-(3-溴苯基)丙酸 | 53086-52-5

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 中文名称: 2-(3-溴苯基)丙酸
• 中文别名: 2-间溴苯丙酸；间溴苯丙酸；2-m-溴苯基丙酸
• 英文名称: 2-(3-bromophenyl)propanoic acid
• CAS: 53086-52-5
• 化学式: C₉H₉BrO₂
• mdl: MFCD09743806
• 分子量: 229.073
• InChiKey: QLHMQZFTSIHQIT-UHFFFAOYSA-N

物化性质

• 沸点：
  319.6±17.0 °C(Predicted)
• 密度：
  1.523±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于DCM、DMSO、乙醚、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(3-Bromophenyl)propanoic acid
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: 2-(3-Bromophenyl)propanoic acid
CAS number: 53086-52-5

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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: C9H9BrO2
Molecular weight: 229.1

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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：

  2-(3-溴苯基)丙酸 在 叔丁基锂 、 硼酸三丁酯 、 盐酸 、 sodium hydroxide 作用下， 以 乙醚 、 正戊烷 为溶剂， 反应 15.5h， 生成 3-(1-羧基-乙基)-苯基硼酸
  参考文献：
  名称：

  WO2006/44732

  摘要：

  公开号：
• 作为产物：
  描述：

  1-bromo-3-[1-methylallyl]benzene 在 sodium hydroxide potassium permanganate 、 sodium periodate 、 potassium carbonate 作用下， 以 水 、 叔丁醇 为溶剂， 反应 3.0h， 以72%的产率得到2-(3-溴苯基)丙酸
  参考文献：
  名称：

  可调节的亚膦酸酯，亚磷酸酯和亚磷酰胺配体用于不对称的氢化乙烯基化反应

  摘要：

  仅有限数量的配体已成功用于Ni催化的不对称氢乙烯基化反应。Diarylphosphinites，携带β-酰氨从容易得到的碳水化合物制备基，结合高度离解的抗衡{[（3,5-（CF 3）2 C ^ 6 ħ 3 ] 4乙-或的SbF 6 - }，效果乙烯基芳烃的hydrovinylation在高对映选择性的乙烯环境压力下，氮取代基（例如–COCF 3和COPh基团）会导致初级产物（3-芳基丁烯）异构化为Z-和E-2-芳基-2-丁烯。在2 arylproionic酸的原型合成，（小号）-3-（4-溴苯基）-1-丁烯（89％ee）的已被转化成（- [R ）-布洛芬通过Ni-催化的交叉偶联我- BuMgBr，然后用NaIO 4和KMnO 4氧化双键。根据联萘酚和胺部分的相对构型和性质，使用由二萘酚衍生的亚磷酰胺作为配体，降冰片烯与乙烯的不对称共聚反应可得到1：1、2：1或聚合加合物。与亚磷-镍复合物之一，抗衡栏4

  DOI：

  10.1016/j.tet.2005.03.120
• 作为试剂：
  描述：

  lithium diisopropyl amide 、 Tetrahydrofuran heptane ethylbenzol 、 3-溴苯乙酸 、 碘甲烷 在 盐酸 、 四氢呋喃 、 乙醚 、 sodium hydroxide 、 Brine 、 Sodium sulfate-III 、 2-(3-溴苯基)丙酸 作用下， 以 四氢呋喃 为溶剂， 反应 17.5h， 以to obtain 2-(3-bromo-phenyl)-propionic acid [3 g, 100%, Intermediate (69)] as a solid, which的产率得到2-(3-溴苯基)丙酸
  参考文献：
  名称：

  2,6-substituted-4-monosubstitutedamino-pyrimidine as prostaglandin D2 receptor antagonists

  摘要：

  本发明涉及一种式(I)化合物，其中Cy1、Cy2、L1、L2和R1的定义如本文所述，一种制药组合物，包括一种或多种式(I)化合物的药物有效量与药物可接受载体混合，以及一种治疗患有PGD2介导的疾病的患者的方法，包括但不限于过敏疾病（如过敏性鼻炎、过敏性结膜炎、特应性皮炎、支气管哮喘和食物过敏）、全身肥大细胞病、伴随全身肥大细胞激活的疾病、过敏性休克、支气管收缩、支气管炎、荨麻疹、湿疹、伴随瘙痒的疾病（如特应性皮炎和荨麻疹）、由于瘙痒行为（如搔抓和打击）引起的疾病（如白内障、视网膜脱落、炎症、感染和睡眠障碍）、炎症、慢性阻塞性肺疾病、缺血再灌注损伤、脑血管意外、慢性类风湿性关节炎、胸膜炎、溃疡性结肠炎等，通过向该患者投予符合式(I)的化合物的药物有效量实施。

  公开号：

  US07517889B2

文献信息

• [EN] NOVEL THIAZOLE DERIVATIVES AND PHARMACEUTICALLY ACCEPTABLE SALTS THEREOF<br/>[FR] NOUVEAUX DÉRIVÉS DE THIAZOLE ET SELS PHARMACEUTIQUEMENT ACCEPTABLES DE CEUX-CI
  申请人：YUNGJIN PHARMACEUTICAL CO LTD

  公开号：WO2020060112A1

  公开（公告）日：2020-03-26

  The present invention provides a novel thiazole derivative or a pharmaceutically acceptable salt thereof, and a method for preparing the same. The thiazole derivative or a pharmaceutically acceptable salt thereof according to the present invention has selective inhibitory activity against cyclin-dependent kinase (CDK) and thus can be usefully used as a preventive or therapeutic agent for various diseases associated with the CDK.

  本发明提供了一种新型噻唑衍生物或其药用可接受盐，并提供了其制备方法。根据本发明的噻唑衍生物或其药用可接受盐具有选择性抑制环依赖性激酶（CDK）的活性，因此可用作与CDK相关的各种疾病的预防或治疗剂。
• [EN] SUBSTITUTED HETEROCYCLYL DERIVATIVES AS CDK INHIBITORS<br/>[FR] DÉRIVÉS HÉTÉROCYCLYLE SUBSTITUÉS EN TANT QU'INHIBITEURS DE CDK
  申请人：AURIGENE DISCOVERY TECH LTD

  公开号：WO2016193939A1

  公开（公告）日：2016-12-08

  The present invention provides substituted heterocyclylderivatives of formula (I), which are therapeutically useful, particularly as selective transcriptional CDK inhibitors including CDK7, CDK9, CDK12, CDK13 and CDK18, more particularly transcriptional CDK7 inhibitors. These compounds are useful in the treatment and prevention of diseases and/or disorders associated with selective transcriptional CDKs in a mammal. The present invention also provides preparation of the compounds and pharmaceutical formulations comprising at least one of the substituted heterocyclyl derivatives of formula (I) or a pharmaceutically acceptable salt or a stereoisomer thereof.

  本发明提供了公式（I）的取代杂环基衍生物，其在治疗上具有用途，特别是作为选择性转录CDK抑制剂，包括CDK7、CDK9、CDK12、CDK13和CDK18，更具体地是转录CDK7抑制剂。这些化合物在治疗和预防与哺乳动物中选择性转录CDK相关的疾病和/或疾病方面具有用途。本发明还提供了这些化合物的制备以及包含至少一种公式（I）的取代杂环基衍生物或其药学上可接受的盐或立体异构体的制药配方。
• FUSED RING HETEROCYCLE KINASE MODULATORS
  申请人：Chen Chixu

  公开号：US20080261921A1

  公开（公告）日：2008-10-23

  The present invention provides fused ring heterocycles as kinase modulators, pharmaceutical compositions containing these modulators, and methods of using these modulators to treat diseases mediated by kinase activity.

  本发明提供了融合环杂环化合物作为激酶调节剂，含有这些调节剂的药物组合物，以及使用这些调节剂治疗由激酶活性介导的疾病的方法。
• [EN] HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE<br/>[FR] DÉRIVÉS D'HYDROXY FORMAMIDE ET LEUR UTILISATION
  申请人：GLAXOSMITHKLINE IP NO 2 LTD

  公开号：WO2015104684A1

  公开（公告）日：2015-07-16

  Disclosed are compounds having the formula (I): wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

  揭示了具有以下化学式（I）的化合物：其中R1、R2和R3如本文所定义，并且制备和使用这些化合物的方法，包括用作BMP1、TLL1和/或TLL2的抑制剂以及用于治疗与BMP1、TLL1和/或TLL2活性相关的疾病。
• HYDROXY FORMAMIDE DERIVATIVES AND THEIR USE
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED

  公开号：US20160340328A1

  公开（公告）日：2016-11-24

  Disclosed are compounds having the formula: wherein R1, R2 and R3 are as defined herein, and methods of making and using the same, including use as inhibitors of BMP1, TLL1 and/or TLL2 and in treatment of diseases associated with BMP1, TLL1 and/or TLL2 activity.

  揭示了具有以下公式的化合物：其中R1、R2和R3如本文所定义，并且制备和使用这些化合物的方法，包括用作BMP1、TLL1和/或TLL2的抑制剂以及用于治疗与BMP1、TLL1和/或TLL2活性相关的疾病。