1-甲基-5-苯基-1H-吡唑-3-羧酸乙酯 | 10199-51-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-甲基-5-苯基-1H-吡唑-3-羧酸乙酯
• 英文名称: ethyl 1-methyl-5-phenyl-1H-pyrazole-3-carboxylate
• 英文别名: 1-methyl-5-phenyl-pyrazole-3-carboxylic acid ethyl ester；1-methyl-5-phenyl-1H-prazole-3-carboxylic acid ethyl ester；ethyl 1-methyl-5-phenylpyrazole-3-carboxylate
• CAS: 10199-51-6
• 化学式: C₁₃H₁₄N₂O₂
• 分子量: 230.266
• InChiKey: KQECZAANWUVBES-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 1-Methyl-5-phenylpyrazole-3-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 1-Methyl-5-phenylpyrazole-3-carboxylate
CAS number: 10199-51-6

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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: C13H14N2O2
Molecular weight: 230.3

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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.

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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：

  1-甲基-5-苯基-1H-吡唑-3-羧酸乙酯 在 lithium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 0.5h， 以91%的产率得到1-甲基-5-苯基-1H-吡唑-3-羧酸
  参考文献：
  名称：

  SUBSTITUTED 1H-PYRAZOL-1,2,4-OXADIAZOLE DERIVATIVES AS SPHINGOSINE RECEPTOR MODULATORS

  摘要：

  本发明涉及取代的1H-吡唑-1,2,4-噁二唑衍生物，其制备过程，含有它们的制药组合物以及它们作为调节鞘氨醇-1-磷酸受体的药物的用途。

  公开号：

  US20140235588A1
• 作为产物：
  描述：

  N-甲基-N-甲基苯甲酰胺 在 sodium hexamethyldisilazane 作用下， 以 四氢呋喃 、 氘代氯仿 为溶剂， 反应 3.0h， 生成 1-甲基-5-苯基-1H-吡唑-3-羧酸乙酯
  参考文献：
  名称：

  N-甲氧基-N-甲基-β-烯氨基酮酸酯的合成：用于杂环化合物的区域选择性合成的新的合成前体。

  摘要：

  [结构：见正文]温氏酰胺与丙酸乙酯的乙炔锂或乙炔酸钠按迄今未开发的酰基取代共轭物加成序列反应，制得（E）-N-甲氧基-N-甲基-β-烯氨基酮酸酯。这种方法通过微波辅助反应中与肼的区域选择性环缩合，为稠密官能化的杂环化合物（包括吡唑）提供了多样化的入口。

  DOI：

  10.1021/ol0611088

文献信息

• [EN] ANTIBACTERIAL BENZOIC ACID DERIVATIVES<br/>[FR] DERIVES D'ACIDES BENZOIQUES ANTIBACTERIENS
  申请人：UPJOHN CO

  公开号：WO2004018428A1

  公开（公告）日：2004-03-04

  The invention provides antimicrobial agents and methods of using the agents for sterilization, sanitation, antisepsis, disinfection, and treatment of infections in mammals.

  这项发明提供了抗菌剂和使用这些剂进行哺乳动物的消毒、卫生、防腐、消毒和治疗感染的方法。
• [EN] C3-CARBON LINKED GLUTARIMIDE DEGRONIMERS FOR TARGET PROTEIN DEGRADATION<br/>[FR] DÉGRONIMÈRES DE TYPE GLUTARIMIDE LIÉS AU CARBONE C3 POUR LA DÉGRADATION DE PROTÉINES CIBLES
  申请人：C4 THERAPEUTICS INC

  公开号：WO2017197046A1

  公开（公告）日：2017-11-16

  This invention provides Degronimers that have carbon-linked E3 Ubiquitin Ligase targeting moieties (Degrons), which can be linked to a targeting ligand for a protein that has been selected for in vivo degradation, and methods of use and compositions thereof as well as methods for their preparation.

  这项发明提供了一种Degronimers，它具有碳连接的E3泛素连接酶靶向基团（Degrons），可以与一个靶向配体相连，该配体针对的是在体内被选为降解的蛋白质，以及它们的使用方法和组成，以及它们的制备方法。
• FIVE-MEMBERED HETEROCYCLIC AMIDES WNT PATHWAY INHIBITOR
  申请人：SUZHOU SINOVENT PHARMACEUTICALS CO., LTD.

  公开号：US20180271846A1

  公开（公告）日：2018-09-27

  The present invention discloses a five-membered heterocyclic amide WNT pathway inhibitor, which belongs to a compound that regulates the activity of a Wnt signaling pathway, and provides a method for preparing such a compound, and the use of such a compound in preparing a medicament that antagonizes the Wnt signaling pathway. The five-membered heterocyclic amide WNT pathway inhibitor provided by the invention has a remarkable anti-tumor activity based on a target-based rational drug design of, and can be used for the development of a new generation of Wnt pathway inhibitors, and has a great clinical application value and considerable market potential.

  本发明公开了一种五元杂环酰胺WNT通路抑制剂，属于调节Wnt信号通路活性的化合物，并提供了制备这种化合物的方法，以及在制备对抗Wnt信号通路的药物中使用这种化合物的用途。本发明提供的五元杂环酰胺WNT通路抑制剂基于靶向合理药物设计具有显著的抗肿瘤活性，可用于新一代Wnt通路抑制剂的开发，并具有巨大的临床应用价值和相当大的市场潜力。
• Azaindoles
  申请人：——

  公开号：US20040009983A1

  公开（公告）日：2004-01-15

  The invention is directed to compositions containing physiologically active compounds of general formula (I): 1 wherein R 1 is aryl or heteroaryl; R 2 represents hydrogen, acyl, cyano, halo, lower alkenyl or lower alkyl optionally substituted by a substituent selected from cyano, heteroaryl, heterocycloalkyl, —Z 1 R 8 , —C(═O)—NY 3 Y 4 , —CO 2 R 8 , —NY 3 Y 4 , —N(R 6 )—C(═O)—R 7 , —N(R 6 )—C(═O)—NY 3 Y 4 , —N(R 6 )—C(═O)—OR 7 , —N(R 6 )—SO 2 —R 7 , —N(R 6 )—SO 2 —NY 3 Y 4 and one or more halogen a toms ; R 3 represents hydrogen, aryl, cyano, halo, heteroaryl, lower alkyl, —C(═O)—OR 5 or —C(═O)—NY 3 Y; and X 1 represents N, CH, C-halo, C—CN, C—R 7 , C—NY 3 Y 4 , C—OH, C—Z 2 R 7 , C—C(═O)—OR 5 , C—C(═O)—NY 3 Y 4 , C—N(R 8 )—C(═O)—R 7 , C—SO 2 —NY 3 Y 4 , C—N(R 8 )—SO 2 —R 7 , C-alkenyl, C-alkynyl or C—NO 2 ; and their prodrugs, and pharmaceutically acceptable salts and solvates of such compounds and their prodrugs, as well as to novel compounds within the scope of formula (I). Such compounds and compositions have valuable pharmaceutical properties, in particular the ability to inhibit protein kinases.

  这项发明涉及含有一般式（I）中生理活性化合物的组合物：其中R1为芳基或杂芳基；R2代表氢、酰基、氰基、卤素、可选择地由氰基、杂芳基、杂环烷基、—Z1R8、—C（═O）—NY3Y4、—CO2R8、—NY3Y4、—N(R6)—C（═O）—R7、—N(R6)—C（═O）—NY3Y4、—N(R6)—C（═O）—OR7、—N(R6)—SO2—R7、—N(R6)—SO2—NY3Y4和一个或多个卤原子取代的较低烯基或较低烷基；R3代表氢、芳基、氰基、卤素、杂芳基、较低烷基、—C（═O）—OR5或—C（═O）—NY3Y；X1代表N、CH、C-卤素、C—CN、C—R7、C—NY3Y4、C—OH、C—Z2R7、C—C（═O）—OR5、C—C（═O）—NY3Y4、C—N(R8)—C（═O）—R7、C—SO2—NY3Y4、C—N(R8)—SO2—R7、C-烯基、C-炔基或C—NO2；以及它们的前药、这些化合物及其前药的药学上可接受的盐和溶剂，以及在一般式（I）范围内的新化合物。这些化合物和组合物具有有价值的药物特性，特别是抑制蛋白激酶的能力。
• 一种含有脲素骨架的取代杂环类化合物及其制备方法和用途
  申请人：中国药科大学

  公开号：CN110105286B

  公开（公告）日：2022-08-09

  本发明公开了一种含有脲素骨架的取代杂环类化合物及其制备方法和用途，涉及药物化学领域，具体涉及一种含有脲素骨架的取代杂环类化合物或其药学上可接受的盐，含有这些化合物的药用组合物以及它们的医药用途，特别是作为FAAH抑制剂，在制备预防或治疗与FAAH相关疾病的药物中的应用，包括抑郁、镇痛、大麻素使用紊乱等相关疾病中的应用。