7-氯-4-羟基-8-甲基喹啉-2-甲酸甲酯 | 1065074-49-8

• 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: 7-氯-4-羟基-8-甲基喹啉-2-甲酸甲酯
• 英文名称: methyl 7-chloro-4-hydroxy-8-methylquinoline-2-carboxylate
• 英文别名: methyl 7-chloro-8-methyl-4-oxo-1H-quinoline-2-carboxylate
• CAS: 1065074-49-8
• 化学式: C₁₂H₁₀ClNO₃
• 分子量: 251.669
• InChiKey: MGVVMSKTFCAVOL-UHFFFAOYSA-N

物化性质

• 沸点：
  384.3±42.0 °C(Predicted)
• 密度：
  1.353±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  4

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: Methyl 7-chloro-4-hydroxy-8-methylquinoline-2-carboxylate
Synonyms: Methyl 7-chloro-8-methyl-4-oxo-1,4-dihydroquinoline-2-carboxylate

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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 7-chloro-4-hydroxy-8-methylquinoline-2-carboxylate
CAS number: 1065074-49-8

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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: C12H10ClNO3
Molecular weight: 251.7

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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 chloride.

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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

• 作为产物：
  描述：

  在 Eaton′s Reagent 作用下， 反应 1.0h， 生成 7-氯-4-羟基-8-甲基喹啉-2-甲酸甲酯
  参考文献：
  名称：

  2-（4-异丙基噻唑-2-基）-7-甲氧基-8-甲基喹啉-4-醇的合成; Simeprevir合成的喹啉构件

  摘要：

  献给我的朋友和令人钦佩的人在他90的一次是阿尔弗雷德·贝德博士日生日（SR）。 抽象 描述了两种合成方法来合成西美普韦的非手性喹啉片段。两种方法都基于4-羟基-7-甲氧基-8-甲基喹啉-2-羧酸甲酯的合成，其4-羟基的保护以及噻唑环在2-位的酯基的构建。最后一步是对4-羟基保护基进行酸脱保护。 描述了两种合成方法来合成西美普韦的非手性喹啉片段。两种方法都基于4-羟基-7-甲氧基-8-甲基喹啉-2-羧酸甲酯的合成，其4-羟基的保护以及噻唑环在2-位的酯基的构建。最后一步是对4-羟基保护基进行酸脱保护。

  DOI：

  10.1055/s-0033-1340679

文献信息

• Synthesis of 2-(4-Isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-ol; A Quinoline Building Block for Simeprevir Synthesis
  作者：Stanislav Rádl、Hana Rezková、Iva Obadalová、Jan Srbek、Jiří Břicháč、Tomáš Pekárek

  DOI：10.1055/s-0033-1340679

  日期：——

  quinoline fragment of simeprevir are described. Both approaches are based on the synthesis of methyl 4-hydroxy-7-methoxy-8-methylquinoline-2-carboxylate, protection of its 4-hydroxyl group, and construction of the thiazole ring from the ester group at the 2-position. The last step is acid deprotection of the 4-hydroxyl protecting group. Two synthetic approaches to the achiral quinoline fragment of simeprevir

  献给我的朋友和令人钦佩的人在他90的一次是阿尔弗雷德·贝德博士日生日（SR）。 抽象 描述了两种合成方法来合成西美普韦的非手性喹啉片段。两种方法都基于4-羟基-7-甲氧基-8-甲基喹啉-2-羧酸甲酯的合成，其4-羟基的保护以及噻唑环在2-位的酯基的构建。最后一步是对4-羟基保护基进行酸脱保护。 描述了两种合成方法来合成西美普韦的非手性喹啉片段。两种方法都基于4-羟基-7-甲氧基-8-甲基喹啉-2-羧酸甲酯的合成，其4-羟基的保护以及噻唑环在2-位的酯基的构建。最后一步是对4-羟基保护基进行酸脱保护。