3-喹啉-2-丙烯酸 | 81124-50-7

• 物质功能分类: 医药中间体 - 喹啉类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 3-喹啉-2-丙烯酸
• 中文别名: 2-喹啉丙烯酸
• 英文名称: (E)-3-(2-quinolinyl)-2-propenoic acid
• 英文别名: (E)-3-(quinolin-2-yl)acrylic acid；2-quinoline-2-propenoic acid；3-(2-quinolyl)propenoic acid；3-quinolin-2-yl-acrylic acid；3t-[2]quinolyl-acrylic acid；3-[2]quinolyl-acrylic acid；3-(2-Quinolinyl)acrylic acid；(E)-3-quinolin-2-ylprop-2-enoic acid
• CAS: 81124-50-7
• 化学式: C₁₂H₉NO₂
• mdl: MFCD00182035
• 分子量: 199.209
• InChiKey: QHJIDQGIAPCVMU-BQYQJAHWSA-N

物化性质

• 沸点：
  394.8±17.0 °C(Predicted)
• 密度：
  1.307±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.2
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933499090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (E)-3-Quinolin-2-yl-acrylic 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: (E)-3-Quinolin-2-yl-acrylic acid
CAS number: 81124-50-7

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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: C12H9NO2
Molecular weight: 199.2

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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.

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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：

  3-喹啉-2-丙烯酸 在 ammonium hydroxide 作用下， 生成 3-氨基-3-[2]喹啉基-丙酸
  参考文献：
  名称：

  Ried; Keller, Chemische Berichte, 1956, vol. 89, p. 2578,2582

  摘要：

  DOI：
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 生成 3-喹啉-2-丙烯酸
  参考文献：
  名称：

  Adam, vol. 2, p. 7,8

  摘要：

  DOI：

文献信息

• Non-Thiol farnesyltransferase inhibitors: utilization of an aryl binding site by 5-arylacryloylaminobenzophenones
  作者：Andreas Mitsch、Markus Böhm、Pia Wißner、Isabel Sattler、Martin Schlitzer

  DOI：10.1016/s0968-0896(02)00088-3

  日期：2002.8

  We recently described a novel aryl binding site of farnesyltransferase. The 2-naphthylacryloyl residue was developed as an appropriate substituent for our benzophenone-based AAX-peptidomimetic capable of occupying this binding site, resulting in a non-thiol farnesyltransferase inhibitor with nanomolar activity. The activity of this inhibitor is readily explained on the basis of docking studies which

  我们最近描述了法呢基转移酶的新型芳基结合位点。开发2-萘基丙烯酰基残基作为我们基于二苯甲酮的AAX-拟肽能够占据该结合位点的合适取代基，从而产生具有纳摩尔活性的非硫醇法呢基转移酶抑制剂。根据对接研究容易地解释了该抑制剂的活性，对接研究表明2-萘基残基适合于芳基结合位点。
• [EN] DERIVATIVES OF PIPERLONGUMINE AND USES THEREOF<br/>[FR] DÉRIVÉS DE PIPERLONGUMINE ET LEURS UTILISATIONS
  申请人：AURANSA INC

  公开号：WO2019103897A1

  公开（公告）日：2019-05-31

  The present invention relates to a group of 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3- dihydropyridin-6-one (piperlongumine) derivatives, analogs and pharmaceutically acceptable salts thereof. The present invention also relates to processes for preparing the same; a pharmaceutical composition and formulation containing a derivative of piperlogumine; and use of the derivatives and analogs for treating cancer.

  本发明涉及一组1-[(E)-3-(3,4,5-三甲氧基苯基)丙-2-烯酰基]-2,3-二氢吡啶-6-酮（长椒碱）衍生物、类似物及其药学上可接受的盐。本发明还涉及制备这些衍生物的方法；含有长椒碱衍生物的药物组合物和配方；以及利用这些衍生物和类似物治疗癌症。
• DERIVATIVES OF PIPERLONGUMINE AND USES THEREOF
  申请人：Auransa Inc.

  公开号：US20200377510A1

  公开（公告）日：2020-12-03

  The present invention relates to a group of 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one (piperlongumine) derivatives, analogs and pharmaceutically acceptable salts thereof. The present invention also relates to a pharmaceutical composition and formulation containing a derivative of piperlongumine; and use of the derivatives and analogs for treating cancer, reducing inflammation and/or treating an autoimmune or inflammatory disease.

  本发明涉及一组1-[(E)-3-(3,4,5-三甲氧基苯基)丙-2-烯酰基]-2,3-二氢吡啶-6-酮（长椒碱）衍生物、类似物及其药学上可接受的盐。本发明还涉及含有长椒碱衍生物的药物组合物和配方；以及利用这些衍生物和类似物治疗癌症、减少炎症和/或治疗自身免疫或炎症性疾病。
• PDE 10a Inhibitors for the Treatment of Type II Diabetes
  申请人：Janssen Pharmaceutica, NV

  公开号：US20140364413A1

  公开（公告）日：2014-12-11

  Disclosed are compounds, compositions and methods for treating Type II diabetes. Such compounds are represented by Formula (I) as follows: wherein R 1 , R 2 , L, and Q are defined herein.

  揭示了用于治疗2型糖尿病的化合物、组合物和方法。这些化合物由以下式（I）表示： 其中R1、R2、L和Q在此处定义。
• Compounds for the treatment of inflammatory disorders and microbial diseases
  申请人：Siddiqui Arshad M.

  公开号：US20070129378A1

  公开（公告）日：2007-06-07

  This invention relates to compounds of the Formulae (I)-(IX): or a pharmaceutically acceptable salt, solvate, ester or isomer thereof, which can be useful for the treatment of diseases or conditions mediated by MMPs, aggrecanase, ADMP, LpxC, ADAMs, TACE, TNF-α or combinations thereof.

  本发明涉及以下式（I）-（IX）的化合物：或其药用可接受的盐、溶剂化合物、酯或异构体，可用于治疗由MMPs、aggrecanase、ADMP、LpxC、ADAMs、TACE、TNF-α或其组合介导的疾病或症状。