3-甲基吡唑-4-甲酸乙酯 | 85290-78-4

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-甲基吡唑-4-甲酸乙酯
• 中文别名: 3-甲基吡唑-4-羧酸乙酯；3-甲基-1H-吡唑-4-羧酸乙酯
• 英文名称: ethyl 3-methylpyrazole-4-carboxylate
• 英文别名: ethyl 3-methyl-1H-pyrazole-4-carboxylate；3-methyl-1H-pyrazole-4-carboxylic acid ethyl ester；ethyl 5-methyl-1H-pyrazole-4-carboxylate
• CAS: 85290-78-4
• 化学式: C₇H₁₀N₂O₂
• mdl: MFCD00233457
• 分子量: 154.169
• InChiKey: HHYVTIKYZUMDIL-UHFFFAOYSA-N

物化性质

• 熔点：
  49-52°C
• 沸点：
  280.6±20.0 °C(Predicted)
• 密度：
  1.171±0.06 g/cm3(Predicted)
• 溶解度：
  易溶于可溶于氯仿、甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  55
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• WGK Germany：
  3
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 5-methylpyrazole-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 5-methylpyrazole-4-carboxylate
CAS number: 85290-78-4

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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, refrigerated.
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: C7H10N2O2
Molecular weight: 154.2

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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-甲基吡唑-4-甲酸乙酯 在 水 、 caesium carbonate 、 sodium hydroxide 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 1-异丙基-3-甲基-1H-吡唑-4-羧酸
  参考文献：
  名称：

  [EN] KCNT1 INHIBITORS AND METHODS OF USE
  [FR] INHIBITEURS DE KCNT1 ET PROCÉDÉS D'UTILISATION

  摘要：

  本发明部分涉及用于预防和/或治疗神经系统疾病或紊乱、与过度神经元兴奋性有关的疾病或病况，以及基因（例如KCNT1）中的功能增强突变的化合物和组合物。本文还提供了治疗神经系统疾病或紊乱、与过度神经元兴奋性有关的疾病或病况，以及基因如KCNT1中的功能增强突变的方法。

  公开号：

  WO2020227101A1
• 作为产物：
  描述：

  ethyl (2E)-2-(ethoxymethylene)-3-oxo-butanoate 在 一水合肼 作用下， 以 乙醇 为溶剂， 以83%的产率得到3-甲基吡唑-4-甲酸乙酯
  参考文献：
  名称：

  Systemic fungicides. The synthesis of certain pyrazole analogues of carboxin

  摘要：

  介绍了 1,3-二甲基-N-苯基吡唑-4-甲酰胺（3）和异构体 1,5-二甲基化合物（4）的合成方法。 1,3-二甲基-N-苯基吡唑-4-甲酰胺（3）和异构体 1,5-二甲基化合物（4）的合成方法。 羧菌素的结构类似物。本文提出了证实这些化合物结构归属的证据，并介绍了一种简便的 并介绍了从一些氨基吡唑中去除氨基的简便方法。 基的简便方法。

  DOI：

  10.1071/ch9830135

文献信息

• Triazolone derivatives
  申请人：Clark Richard

  公开号：US20080015199A1

  公开（公告）日：2008-01-17

  A Compound represented by the following general formula (1), salts thereof or hydrates of the foregoing is a novel compound useful for treatment and/or prevention of diseases associated with thrombus formation, and which is safer with suitable physicochemical stability. [wherein R 1a , R 1b , R 1c and R 1d each independently represent hydrogen, etc.; R 2 represents optionally substituted phenyl, etc.; R 3 represents optionally substituted C6-10 aryl, etc.; and Z 1 and Z 2 each independently represent hydrogen]

  以下一般式（1）表示的化合物，其盐或上述化合物的水合物是一种新型化合物，可用于治疗和/或预防与血栓形成相关的疾病，并且具有适当的物理化学稳定性，更安全。 [其中R1a，R1b，R1c和R1d分别独立表示氢等；R2表示可选择取代的苯基等；R3表示可选择取代的C6-10芳基等；Z1和Z2分别独立表示氢]
• Insecticidal Benzenedicarboxamide Derivative
  申请人：Wada Katsuaki

  公开号：US20110184188A1

  公开（公告）日：2011-07-28

  The present invention relates to a novel benzenedicarboxamide derivative and the use thereof as an insecticide having the formula (I) wherein the chemical groups W 1 to W 9 , and R 1 to R 3 are as defined here-in.

  本发明涉及一种新型苯二甲酰胺衍生物及其作为杀虫剂的用途，其化学式为(I)，其中化学基团W1至W9，以及R1至R3如本文所定义。
• 一种小分子化合物
  申请人：嘉兴特科罗生物科技有限公司

  公开号：CN110734428A

  公开（公告）日：2020-01-31

  本发明提供的一种小分子化合物，其特征在于，为由如下分子通式所示的结构： 其中，X1、X2选自碳或氮；A1、A2、A3、A4、A5中的一个或一个以上的碳被氮、硫或氧替代；由A1、A2、A3、A4、A5形成的五元环具有芳香性；五元环上，任一或任几个氢原子为R所取代；R选自氢、卤素、烷基、取代的烷基、氨基、胺基、取代的胺基、羧基、酰胺基、取代的酰胺基、取代的羰基、酯基、取代的酯基、环烷基、取代的环烷基、杂环烷基、取代的杂环烷基、芳基、取代的芳基、杂芳基、取代的杂芳基。本发明的小分子化合物可作为高效和特异的Jak激酶抑制剂，特别是Tyk2抑制剂、和/或JAK1抑制剂、和/或Tyk2/JAK1双重抑制剂，和/或Tyk2/JAK2双重抑制剂。
• [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] SMALL MOLECULE ACTIVATORS OF NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE (NAMPT) AND USES THEREOF<br/>[FR] ACTIVATEURS À PETITES MOLÉCULES DE NICOTINAMIDE PHOSPHORIBOSYLTRANSFÉRASE (NAMPT) ET LEURS UTILISATIONS
  申请人：SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INST

  公开号：WO2018132372A1

  公开（公告）日：2018-07-19

  Provided herein are small molecule activators of Nicotinamide Phosphoribosyltransferase (NAMPT), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了尼古丁酰胺磷酸核糖转移酶（NAMPT）的小分子激活剂，包括这些化合物的组合物，以及使用这些化合物和组合物的方法。