4-甲酰基-1H-吡唑-1-羧酸叔丁酯 | 821767-61-7

• 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: 4-甲酰基-1H-吡唑-1-羧酸叔丁酯
• 英文名称: tert-butyl 4-formyl-1H-pyrazole-1-carboxylate
• 英文别名: tert-butyl 4-formylpyrazole-1-carboxylate
• CAS: 821767-61-7
• 化学式: C₉H₁₂N₂O₃
• 分子量: 196.206
• InChiKey: CVBRMQQRHHCMKV-UHFFFAOYSA-N

物化性质

• 沸点：
  302.2±34.0 °C(Predicted)
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  61.2
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 4-formyl-1h-pyrazole-1-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: tert-Butyl 4-formyl-1h-pyrazole-1-carboxylate
CAS number: 821767-61-7

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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: C9H12N2O3
Molecular weight: 196.2

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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：

  4-甲酰基-1H-吡唑-1-羧酸叔丁酯 在 sodium hydride 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 1.42h， 生成 tert-butyl 4-((4-chloro-3-fluorophenyl)(4-(5-fluoro-2-((tetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)-2-oxopyridin-1(2H)-yl)methyl)-1H-pyrazole-1-carboxylate
  参考文献：
  名称：

  [EN] SERINE/THREONINE KINASE INHIBITORS
  [FR] INHIBITEURS DE LA SÉRINE / THRÉONINE KINASE

  摘要：

  提供了公式I或其立体异构体、互变异构体、前药或药用盐，这些化合物可用于治疗高增殖、疼痛和炎症性疾病。公开了使用公式I或其立体异构体、互变异构体、前药或药用盐在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗这些疾病或相关病理状况的方法。

  公开号：

  WO2013130976A1
• 作为产物：
  描述：

  4-(羟基甲基)-1H-吡唑-1-羧酸叔丁酯 在 manganese(IV) oxide 、 magnesium sulfate 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以74%的产率得到4-甲酰基-1H-吡唑-1-羧酸叔丁酯
  参考文献：
  名称：

  EP3239143

  摘要：

  公开号：

文献信息

• [EN] SPIRO BICYCLIC INHIBITORS OF MENIN-MLL INTERACTION<br/>[FR] INHIBITEURS SPIRO BICYCLIQUES DE L'INTERACTION MÉNINE-MLL
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2018050686A1

  公开（公告）日：2018-03-22

  The present invention relates to pharmaceutical agents useful for therapy and/or prophylaxis in a mammal, and in particular to spiro bicyclic compounds, pharmaceutical composition comprising such compounds, and their use as menin/MLL protein/protein interaction inhibitors, useful for treating diseases such as cancer, myelodysplasia syndrome (MDS) and diabetes.

  本发明涉及对哺乳动物具有治疗和/或预防作用的药物制剂，特别是螺环双环化合物、包含此类化合物的药物组合物及其作为menin/MLL蛋白/蛋白相互作用抑制剂的用途，适用于治疗癌症、骨髓增生异常综合征（MDS）和糖尿病等疾病。
• [EN] ARYLMETHYLENE AROMATIC COMPOUNDS AS KV1.3 POTASSIUM SHAKER CHANNEL BLOCKERS<br/>[FR] COMPOSÉS AROMATIQUES D'ARYLMÉTHYLÈNE EN TANT QUE BLOQUEURS DES CANAUX D'AGITATEUR POTASSIQUE KV1.3
  申请人：DE SHAW RES LLC

  公开号：WO2021071821A1

  公开（公告）日：2021-04-15

  A compound of Formula (I), or a pharmaceutically acceptable salt thereof, is described, wherein the substituents are as defined herein. Pharmaceutical compositions comprising the same and method of using the same are also described.

  描述一种化合物 Formula (I) 或其药用可接受的盐，其中取代基如本文所定义。还描述了包含该化合物的药物组合物以及使用该化合物的方法。
• [EN] HETEROARYLAMINO-PHENYLKETONE DERIVATIVES AND THEIR USE AS KINASE INHIBITORS<br/>[FR] DERIVES D'HETEROARYLAMINO-PHENYLCETONE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE KINASES
  申请人：IMCLONE SYSTEMS INC

  公开号：WO2005000813A1

  公开（公告）日：2005-01-06

  The present invention relates to compounds that inhibit VEGF receptor tyrosine kinases, especially KDR, pharmaceutical compositions that contain such compounds, methods of treating VEGF receptor kinase-dependent diseases and conditions in mammals using such compounds and composition and methods for their manufacture.

  本发明涉及抑制VEGF受体酪氨酸激酶，特别是KDR的化合物，包含这种化合物的药物组合物，使用这种化合物和组合物治疗哺乳动物中依赖VEGF受体激酶的疾病和病况的方法，以及其制造方法。
• [EN] 3-SUBSTITUTED PROPIONIC ACIDS AS ALPHA V INTEGRIN INHIBITORS<br/>[FR] ACIDES PROPIONIQUES À SUBSTITUTION EN POSITION 3 EN TANT QU'INHIBITEURS D'INTÉGRINE ALPHA V
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2018089353A1

  公开（公告）日：2018-05-17

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically acceptable salts or solvates thereof, wherein all the variables are as defined herein. These compounds are antagonists to αν- containing integrins. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating a disease, disorder, or condition associated with dysregulation of ay- containing integrins, such as pathological fibrosis, transplant rejection, cancer, osteoporosis, and inflammatory disorders, by using the compounds and pharmaceutical compositions.

  本发明提供了化合物的公式(I)：或其立体异构体、互变异构体或药学上可接受的盐或溶剂，其中所有变量如本文所定义。这些化合物是αν-含有整合素的拮抗剂。本发明还涉及包含这些化合物的药物组合物和使用这些化合物和药物组合物来治疗与ay-含有整合素失调相关的疾病、疾病或症状的方法，例如病理纤维化、移植排斥、癌症、骨质疏松症和炎症性疾病。
• SERINE/THREONINE KINASE INHIBITORS
  申请人：Array BioPharma Inc.

  公开号：US20180127393A1

  公开（公告）日：2018-05-10

  Compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof are provided, which are useful for the treatment of hyperproliferative, pain and inflammatory diseases. Methods of using compounds of Formula I or a stereoisomer, tautomer, prodrug or pharmaceutically acceptable salt thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions are disclosed.

  提供了公式I或其立体异构体、互变异构体、前药或药物可接受的盐的化合物，用于治疗过度增殖、疼痛和炎症性疾病。公开了使用公式I或其立体异构体、互变异构体、前药或药物可接受的盐的化合物的方法，用于哺乳动物细胞中的体外、体内或原位诊断、预防或治疗此类疾病或相关病理条件。