2-氨基-4-(4-甲氧基苯基)噻唑-5-羧酸甲酯 | 218631-55-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2-氨基-4-(4-甲氧基苯基)噻唑-5-羧酸甲酯
• 英文名称: methyl 2-amino-4-(4-methoxyphenyl)thiazole-5-carboxylate
• 英文别名: 2-Amino-4-(4-methoxyphenyl)-5-(carbomethoxy)thiazole；methyl 2-amino-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylate
• CAS: 218631-55-1
• 化学式: C₁₂H₁₂N₂O₃S
• 分子量: 264.305
• InChiKey: UBSRFDCUXNFFFV-UHFFFAOYSA-N

物化性质

• 沸点：
  471.9±40.0 °C(Predicted)
• 密度：
  1.311±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2934100090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 2-amino-4-(4-methoxyphenyl)thiazole-5-carboxylate
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: Methyl 2-amino-4-(4-methoxyphenyl)thiazole-5-carboxylate
CAS number: 218631-55-1

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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: C12H12N2O3S
Molecular weight: 264.3

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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, sulfur 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：

  亚硝酸特丁酯 、 2-氨基-4-(4-甲氧基苯基)噻唑-5-羧酸甲酯 、 溴化铜 以 乙腈 为溶剂， 以8.95 g (59%)的产率得到2-Bromo-4-[(4-methoxy)phenyl]-5-(methoxycarbonyl)thiazole
  参考文献：
  名称：

  Inhibitors of factor Xa with a neutral P1 specificity group

  摘要：

  本申请描述了具有中性P1特异性基团的因子Xa抑制剂，化学式为I：##STR1##或其药用盐形式，其中R和E可以是甲氧基和卤素等基团。

  公开号：

  US05998424A1
• 作为产物：
  描述：

  对甲氧基苯乙酮 在 叔丁基过氧化氢 、 偶氮二异丁腈 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 2-氨基-4-(4-甲氧基苯基)噻唑-5-羧酸甲酯
  参考文献：
  名称：

  TBHP / AIBN介导在无金属条件下由活性亚甲基酮和硫脲合成2-氨基-噻唑

  摘要：

  首次使用叔丁基过氧化氢（TBHP）/偶氮二异丁腈（AIBN）的新氧化系统，从活性亚甲基酮衍生物和硫脲方便，无金属地合成取代的2-氨基噻唑。假定该反应通过自由基过程引发的氧化环化进行，然后进行缩合反应。

  DOI：

  10.1016/j.tet.2018.02.064

文献信息

• INHIBITORS OF FACTOR XA WITH A NEUTRAL P1 SPECIFICITY GROUP
  申请人：THE DU PONT MERCK PHARMACEUTICAL COMPANY

  公开号：EP0991625A2

  公开（公告）日：2000-04-12
• US5998424A
  申请人：——

  公开号：US5998424A

  公开（公告）日：1999-12-07
• US6403620B1
  申请人：——

  公开号：US6403620B1

  公开（公告）日：2002-06-11
• US6602895B2
  申请人：——

  公开号：US6602895B2

  公开（公告）日：2003-08-05
• [EN] INHIBITORS OF FACTOR XA WITH A NEUTRAL P1 SPECIFICITY GROUP<br/>[FR] INHIBITEURS DU FACTEUR Xa COMPRENANT UN GROUPE A SPECIFICITE P1 NEUTRE
  申请人：——

  公开号：WO1998057937A2

  公开（公告）日：1998-12-23

  [EN] The present application describes inhibitors of factor Xa with a neutral P1 specificity group of formula (I) or pharmaceutically acceptable salt forms thereof, wherein R and E may be groups such as methoxy and halo.
  [FR] Cette invention concerne des inhibiteurs du facteur Xa comprenant un groupe à spécificité P1 neutre de formule (I) ou de formes de sel pharmaceutiquement acceptables de ce dernier. Dans la formule R et E peuvent représenter des groupes tels que des groupes méthodoxy et halo.