2-氨基-1H-咪唑-5-羧酸乙酯 | 149520-94-5

• 物质功能分类: 有机原料 - 杂环化合物
• 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-1H-咪唑-5-羧酸乙酯
• 中文别名: 2-氨基咪唑-5-甲酸乙酯
• 英文名称: ethyl 2-amino-1H-imidazole-4-carboxylate
• 英文别名: ethyl 2-amino-1H-imidazole-5-carboxylate
• CAS: 149520-94-5
• 化学式: C₆H₉N₃O₂
• mdl: MFCD09864446
• 分子量: 155.156
• InChiKey: NGJGNTZJCFFZLK-UHFFFAOYSA-N

物化性质

• 沸点：
  363.6±34.0 °C(Predicted)
• 密度：
  1.318±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  81
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933290090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 2-amino-1h-imidazole-4-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: Ethyl 2-amino-1h-imidazole-4-carboxylate
CAS number: 149520-94-5

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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: C6H9N3O2
Molecular weight: 155.2

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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：

  2-氨基-1H-咪唑-5-羧酸乙酯 在 N-甲基咪唑 、 三氯氧磷 作用下， 以 2-甲基四氢呋喃 、 乙腈 为溶剂， 反应 21.5h， 生成 ethyl 7-(4-phenylpiperidin-1-yl)imidazo[1,2-a]pyrimidine-2-carboxylate
  参考文献：
  名称：

  磷酰胺盐可作为转向元素，用于选择性选择性地获得互补的咪唑并[1,2- a ]嘧啶异构体

  摘要：

  我们报告说，氨基咪唑的选择性N-磷酸化导致一个关键的操纵元件，该元件控制β-乙氧基丙烯酰胺和氨基咪唑缩合中的异构体选择性，以提供咪唑并[1,2- a ]嘧啶。我们确定了在环内或环外氮上提供高度选择性（99：1）磷酸化的条件。（苯并）咪唑并[1,2- a ]嘧啶产物的2-氨基或4-氨基异构体可以64-95％的产率分离。质谱分析和计算研究深入了解了这种异常选择性的转化机理。

  DOI：

  10.1021/acs.orglett.9b03702
• 作为产物：
  描述：

  咪唑并[1,2-A]嘧啶-3-羧酸乙酯 在 肼 作用下， 以 乙醇 为溶剂， 反应 16.0h， 以100%的产率得到2-氨基-1H-咪唑-5-羧酸乙酯
  参考文献：
  名称：

  WO2006/71752

  摘要：

  公开号：

文献信息

• ANDROGEN RECEPTOR MODULATING CARBOXAMIDES
  申请人：Törmakängas Olli

  公开号：US20140094474A1

  公开（公告）日：2014-04-03

  Compounds of formula (I) or (II) wherein R x , R z , R 9 , R 10 , R 14 , R 14 ′, R 15 , R 15 ′, A and B are as defined in the claims and pharmaceutically acceptable salts and esters thereof, are disclosed. The compounds possess utility as tissue-selective androgen receptor modulators (SARM) and are useful as medicaments in the treatment of prostate cancer and other AR dependent conditions and diseases where AR antagonism is desired.

  式(I)或(II)的化合物 其中R x ，R z ，R 9 ，R 10 ，R 14 ，R 14 ′，R 15 ，R 15 ′，A和B如权利要求中所定义，并且其药学上可接受的盐和酯已被披露。这些化合物具有作为组织选择性雄激素受体调节剂（SARM）的效用，并且在治疗前列腺癌和其他依赖于AR的疾病和病症中，需要AR拮抗作用时可用作药物。
• [EN] ANDROGEN RECEPTOR MODULATING CARBOXAMIDES<br/>[FR] CARBOXAMIDES MODULANT LES RÉCEPTEURS D'ANDROGÈNES
  申请人：ORION CORP

  公开号：WO2012143599A1

  公开（公告）日：2012-10-26

  Compounds of formula (I) wherein Rx, Rz, R9, R10, R14, R14', R15, R15', A and B are as defined in the claims and pharmaceutically acceptable salts and esters thereof, are disclosed. The compounds possess utility as tissue-selective androgen receptor modulators (SARM) and are particularly useful as medicaments in the treatment of prostate cancer and other AR dependent conditions and diseases where AR antagonism is desired.

  公式（I）中的化合物，其中Rx、Rz、R9、R10、R14、R14'、R15、R15'、A和B的定义如索赔中所述，并且其药学上可接受的盐和酯已被披露。这些化合物具有作为组织选择性雄激素受体调节剂（SARM）的效用，并且在治疗前列腺癌和其他依赖于雄激素受体的疾病和病症中特别有用，其中需要AR拮抗作用。
• Substituted quinazoline derivatives and their use as inhibitors
  申请人：AstraZeneca AB

  公开号：US20030187002A1

  公开（公告）日：2003-10-02

  The use of a compound of formula (I) 1 or a salt, ester or amide thereof; where X is O, or S, S(O) or S(O) 2 , or NR 6 where R 6 is hydrogen or C 1-6 alkyl,; R 5 is an optionally substituted 5-membered heteroaromatic ring, R 1 , R 2 , R 3 , R 4 are independently selected from various specified moieties, in the preparation of a medicament for use in the inhibition of aurora 2 kinase. Certain compounds are novel and these, together with pharmaceutical compositions containing them are also described and claimed.

  使用式(I)的化合物或其盐、酯或酰胺； 其中X为O、S、S(O)或S(O)2，或NR6，其中R6为氢或C1-6烷基； R5为可选择取代的5-成员杂芳环， R1、R2、R3、R4分别选自各种指定的基团，在制备用于抑制aurora 2激酶的药物中使用。 某些化合物是新颖的，这些化合物以及含有它们的药物组合物也有描述和声明。
• [EN] THERAPEUTIC INHIBITORY COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS THÉRAPEUTIQUES
  申请人：LIFESCI PHARMACEUTICALS INC

  公开号：WO2018011628A1

  公开（公告）日：2018-01-18

  Provided herein are heterocyclic derivative compounds and pharmaceutical compositions comprising said compounds that are useful for inhibiting plasma kallikrein. Furthermore, the subject compounds and compositions are useful for the treatment of diseases wherein the inhibition of plasma kallikrein inhibition has been implicated, such as angioedema and the like.

  本文提供了杂环衍生物化合物和包含这些化合物的药物组合物，用于抑制血浆激肽酶。此外，这些化合物和组合物对于治疗血浆激肽酶抑制已被证实有关的疾病，如血管性水肿等，具有益处。
• [EN] COMPOUNDS FOR THE TREATMENT OF HCV<br/>[FR] COMPOSÉS POUR LE TRAITEMENT DES INFECTIONS PAR VHC
  申请人：BIOTA SCIENT MANAGEMENT

  公开号：WO2013036994A1

  公开（公告）日：2013-03-21

  The present invention relates to viral polymerase inhibitors of formula (I), salts, solvates, hydrates, racemates, enatiomers and isomers thereof, in particular inhibitors of viral polymerases within the Flaviviridae family such as hepatitis C virus (HCV), processes for their preparation and their use in the treatment of Flaviviridae viral infection such as Hepatitis C virus (HCV) infections.

  本发明涉及式(I)的病毒聚合酶抑制剂、其盐、溶剂化物、水合物、外消旋混合物、对映异构体和同分异构体，尤其是流感病毒科（Flaviviridae）内的病毒聚合酶抑制剂，如丙型肝炎病毒（HCV），其制备过程以及它们在治疗流感病毒科病毒感染，如丙型肝炎病毒（HCV）感染中的用途。