1H-咪唑-4,5-二甲酸二乙酯 | 1080-79-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1H-咪唑-4,5-二甲酸二乙酯
• 中文别名: 二乙基-4,5-咪唑-1H-4,5-二羧酸；咪唑-4,5-二甲酸二乙酯；1H-咪唑-4,5-二羧酸二乙酯
• 英文名称: imidazole 4,5-dicarboxylic acid diethyl ester
• 英文别名: diethyl 1H-imidazole-4,5-dicarboxylate
• CAS: 1080-79-1
• 化学式: C₉H₁₂N₂O₄
• mdl: MFCD00723829
• 分子量: 212.205
• InChiKey: NQKKUSLBNWTXQI-UHFFFAOYSA-N

物化性质

• 熔点：
  210-216
• 沸点：
  357.9±22.0 °C(Predicted)
• 密度：
  1.249±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  81.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933290090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Diethyl 4,5-imidazole-1H-4,5-dicarboxylate
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: Diethyl 4,5-imidazole-1H-4,5-dicarboxylate
CAS number: 1080-79-1

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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: C9H12N2O4
Molecular weight: 212.2

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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

制备方法与用途

制备方法

可用于有机合成和医药中间体。

用途简介

暂无相关信息。

反应信息

• 作为反应物：
  描述：

  1H-咪唑-4,5-二甲酸二乙酯 在 lithium aluminium tetrahydride 、 正丁基锂 、 四丁基氟化铵 、 二乙酸二丁基锡 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (1-甲基-4-((((甲基氨基)羰基)氧基)甲基)-2-(甲硫基)-1H-咪唑-5-基)甲基甲基氨基甲酸酯盐酸盐
  参考文献：
  名称：

  A new synthesis of carmethizole and related nitrogen analogues

  摘要：

  A new efficient six-step synthesis of carmethizole, a novel bis-carbamate alkylating agent, and syntheses of related nitrogen analogues are described, using a key 4,5-disubstituted imidazole intermediate 8. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)10238-6
• 作为产物：
  描述：

  咪唑-4,5-二羧酸 在 硫酸 作用下， 以 乙醇 为溶剂， 生成 1H-咪唑-4,5-二甲酸二乙酯
  参考文献：
  名称：

  2-substituted indane-2-mercaptoacetylamide tricyclic derivatives useful

  摘要：

  这项发明涉及一种新颖的2-取代的茚-2-巯基乙酰胺三环衍生物，可用作脑啡肽酶的抑制剂。

  公开号：

  US05420271A1

文献信息

• Monocyclic L-Nucleosides, analogs and uses thereof
  申请人：ICN Pharmaceuticals, Inc.

  公开号：US06130326A1

  公开（公告）日：2000-10-10

  Novel monocyclic L-Nucleoside compounds have the general formula ##STR1## Embodiments of these compounds are contemplated to be useful in treating a wide variety of diseases including infections, infestations, neoplasms, and autoimmune diseases. Viewed in terms of mechanism, embodiments of the novel compounds show immunomodulatory activity, and are expected to be useful in modulating the cytokine pattern, including modulation of Th1 and Th2 response.

  新型单环L-核苷化合物的一般公式为##STR1##。这些化合物的实施形式被认为在治疗各种疾病方面是有用的，包括感染、寄生虫感染、肿瘤和自身免疫性疾病。从机制上看，这些新型化合物的实施形式显示出免疫调节活性，并有望在调节细胞因子模式方面发挥作用，包括调节Th1和Th2反应。
• Novel heterocyclic compounds, method for preparing same and use thereof as medicines, in particular as antibacterial agents
  申请人：Aszodi Joseph

  公开号：US20050245505A1

  公开（公告）日：2005-11-03

  The invention relates to new heterocyclic compounds of general formula (I), and their salts with a base or an acid: The invention also relates to a process for the preparation of these compounds, as well as their use as medicaments, in particular as anti-bacterial agents.

  这项发明涉及一般式(I)的新杂环化合物及其与碱或酸形成的盐： 该发明还涉及制备这些化合物的方法，以及它们作为药物的用途，特别是作为抗菌剂。
• 2-substituted indane-2-mercaptoacetylamide derivatives useful as
  申请人：Merrell Dow Pharmaceuticals Inc.

  公开号：US05428158A1

  公开（公告）日：1995-06-27

  The present invention relates to novel 2-substituted indane-2-mercaptoacetylamide derivatives which are useful as inhibitors of enkephalinase and ACE.

  本发明涉及新型的2-取代的茚-2-巯基乙酰胺衍生物，可用作脑啡肽酶和ACE的抑制剂。
• Indane-2-mercaptoacetylamide disulfide derivatives useful as inhibitors
  申请人：Merrell Pharmaceuticals Inc.

  公开号：US05604221A1

  公开（公告）日：1997-02-18

  The present invention relates to certain novel indane-2-mercaptoacetylamide disulfide derivatives of the formula ##STR1## useful as inhibitors of enkephalinase.

  这项发明涉及某些新颖的公式为##STR1##的茚-2-巯基乙酰胺二硫化物衍生物，可用作脑啡肽酶抑制剂。
• Imidazole derivatives
  申请人：May & Baker Limited

  公开号：US04185992A1

  公开（公告）日：1980-01-29

  Imidazole derivatives of the formula: ##STR1## wherein R.sup.1 represents hydrogen, or an alkyl group containing from 1 to 10 carbon atoms or an alkenyl or alkynyl group containing from 2 to 10 carbon atoms, and R.sup.2, R.sup.3 and R.sup.4, which may be the same or different, each represent hydrogen, halogen or trifluoromethoxy, or a methyl, ethyl, propyl or isopropyl group optionally substituted by one or more fluorine atoms, or one of the symbols R.sup.2, R.sup.3 and R.sup.4 represents methoxy and at least one of the other symbols R.sup.2, R.sup.3 and R.sup.4 represents halogen or trifluoromethoxy or a methyl, ethyl, propyl or isopropyl group optionally substituted by one or more fluorine atoms, are new compounds useful as herbicides.

  咪唑衍生物的化学式为：##STR1## 其中 R.sup.1 代表氢，或者含有1至10个碳原子的烷基基团，或者含有2至10个碳原子的烯基或炔基基团，而 R.sup.2、R.sup.3 和 R.sup.4，可以相同也可以不同，每个代表氢、卤素或三氟甲氧基，或者一个或多个氟原子取代的甲基、乙基、丙基或异丙基基团，或者其中一个符号 R.sup.2、R.sup.3 和 R.sup.4 代表甲氧基，而其他符号 R.sup.2、R.sup.3 和 R.sup.4 中至少有一个代表卤素或三氟甲氧基，或者一个或多个氟原子取代的甲基、乙基、丙基或异丙基基团，这些新化合物可用作除草剂。