1-乙基-4-硝基-1H-吡唑 | 58793-45-6

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 1-乙基-4-硝基-1H-吡唑
• 英文名称: 1-ethyl-4-nitro-1H-pyrazole
• 英文别名: 1-ethyl-4-nitropyrazole
• CAS: 58793-45-6
• 化学式: C₅H₇N₃O₂
• mdl: MFCD08559107
• 分子量: 141.129
• InChiKey: LQPXKEBIYOXPKM-UHFFFAOYSA-N

物化性质

• 熔点：
  63-64 °C
• 沸点：
  252.5±13.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933199090
• 储存条件：
  存储条件：2-8°C，密封保存，并保持干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Ethyl-4-nitro-1H-pyrazole
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: 1-Ethyl-4-nitro-1H-pyrazole
CAS number: 58793-45-6

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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.
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: C5H7N3O2
Molecular weight: 141.1

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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-乙基-4-硝基-1H-吡唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium phosphate 、 palladium 10% on activated carbon 、 氢气 、 sodium acetate 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 水 、 异丙醇 、 乙腈 为溶剂， 反应 11.0h， 生成 (2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(6-(1-ethyl-1H-pyrazol-4-ylamino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl)pyridin-3-yl)methyl acetate
  参考文献：
  名称：

  8-FLUOROPHTHALAZIN-1(2H)-ONE COMPOUNDS

  摘要：

  提供了公式II的8-氟邻菲啉-1(2H)-酮化合物，其中X1、X2和X3中的一个或两个是N，包括立体异构体、互变异构体和其药用可接受盐，用于抑制Btk激酶，并用于治疗由Btk激酶介导的炎症等免疫紊乱。公开了使用公式II化合物进行哺乳动物细胞中的体外、体内和体内诊断以及治疗这类疾病或相关病理条件的方法。

  公开号：

  US20130116246A1
• 作为产物：
  描述：

  4-硝基吡唑 、 硫酸二乙酯 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 48.0h， 生成 1-乙基-4-硝基-1H-吡唑
  参考文献：
  名称：

  QUINOLINE DERIVATIVES

  摘要：

  这项发明涉及公式I的喹啉衍生物或其药用盐，其中X 1 ，p，R 1 ，q，R 2 ，R 3 ，R 4 ，R 5 ，环A，r和R 6 中的每一个具有在描述中定义的任何含义；它们的制备方法，含有它们的药物组合物以及它们在制造用于治疗细胞增殖紊乱的药物的药物中的使用。

  公开号：

  US20090076075A1

文献信息

• SUBSTITUTED PYRROLOPYRIMIDINE COMPOUNDS, COMPOSITIONS THEREOF, AND METHODS OF TREATMENT THEREWITH
  申请人：Signal Pharmaceutical LLC

  公开号：US20140200206A1

  公开（公告）日：2014-07-17

  Provided herein are Pyrrolopyrimidine Compounds having the following structure: wherein R 1 , R 2 , R 3 , and L are as defined herein, compositions comprising an effective amount of a Pyrrolopyrimidine Compound, and methods for treating or preventing breast cancer, more particularly triple negative breast cancer, comprising administering an effective amount of such Pyrrolopyrimidine Compounds to a subject in need thereof.

  本文提供具有以下结构的吡咯吡嘧啶化合物： 其中R1、R2、R3和L如本文所定义，包含有效量吡咯吡嘧啶化合物的组合物，以及治疗或预防乳腺癌，更具体地是三阴性乳腺癌的方法，包括向需要的受试者施用有效量的这种吡咯吡嘧啶化合物。
• CYCLIC ETHER PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20140088117A1

  公开（公告）日：2014-03-27

  Cyclic ether pyrazol-4-yl-heterocyclyl-carboxamide compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, wherein R 2 is a cyclic ether and X is thiazolyl, pyrazinyl, pyridinyl, or pyrimidinyl, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I的环醚吡唑-4-基-杂环基-羧酰胺化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，其中R2为环醚，X为噻唑基、吡啶基、吡啶基或嘧啶基，可用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用公式I化合物进行体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病或相关病理条件的方法。
• [EN] QUINAZOLINE DERIVATIVES<br/>[FR] DERIVES DE QUINAZOLINE
  申请人：ASTRAZENECA AB

  公开号：WO2006040520A1

  公开（公告）日：2006-04-20

  The invention concerns quinazoline derivatives of Formula (I) or a pharmaceutically-acceptable salt, solvate or pro-drug thereof, wherein each of X1, p, R1, q, R2, R3, R4, R5, Ring A, r and R6 has any of the meanings defined hereinbefore in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the treatment of cell proliferative disorders or in the treatment of disease states associated with angiogenesis and/or vascular permeability.

  这项发明涉及式(I)的喹唑啉衍生物或其药用盐、溶剂化合物或前药，其中X1、p、R1、q、R2、R3、R4、R5、环A、r和R6中的每一个在描述中已定义的含义中具有任何含义；它们的制备方法，含有它们的药物组合物以及它们在制造用于治疗细胞增殖紊乱或与血管生成和/或血管通透性相关的疾病状态的药物的用途。
• FUSED RING PYRIMIDINE COMPOUND, INTERMEDIATE, AND PREPARATION METHOD, COMPOSITION AND USE THEREOF
  申请人：GUANGZHOU MAXINOVEL PHARMACEUTICALS CO., LTD.

  公开号：US20180208604A1

  公开（公告）日：2018-07-26

  Disclosed area fused ring pyrimidine compound, and an intermediate, a preparation method, a composition and a use thereof. The fused ring pyrimidine compound is a compound as shown in formula I, a tautomer, an enantiomer, a diastereoisomer, a pharmaceutically acceptable salt, a metabolite, a metabolic precursor or a prodrug thereof, wherein the above-mentioned compound is used for the preparation of a medicine for preventing, remitting or treating one or more of immune system diseases, autoimmune diseases, cell proliferative diseases, allergic disorders and cardiovascular diseases, and the compound has a strong inhibitory effect on the Janues kinase, FGFR kinase, FLT3 kinase and Src family kinase.

  揭示的区域融合环嘧啶化合物，以及中间体、制备方法、组合物及其用途。融合环嘧啶化合物是如下式I所示的化合物，其为互变异构体、对映异构体、顺反异构体、药学上可接受的盐、代谢物、代谢前体或其前药，上述化合物用于制备用于预防、缓解或治疗免疫系统疾病、自身免疫疾病、细胞增殖性疾病、过敏性疾病和心血管疾病中的一种或多种的药物，且该化合物对Janues激酶、FGFR激酶、FLT3激酶和Src家族激酶具有强烈的抑制作用。
• Five-And-Six-Membered Heterocyclic Compound, And Preparation Method, Pharmaceutical Composition And Use Thereof
  申请人：SHANGHAI CHEMEXPLORER CO., LTD

  公开号：US20150336982A1

  公开（公告）日：2015-11-26

  A five-and-six-membered heterocyclic compound as represented by general formula I, pharmaceutically acceptable salt, metabolite, metabolic precursors or drug precursors thereof, preparation method, pharmaceutical composition, and use thereof; the five-and-six-membered heterocyclic compound has activity as a Janus kinase (JAK) inhibitor, and can be used to prepare drugs for treating diseases caused by the abnormal activity of kinase, such as cell proliferation diseases like cancer.

  一种由一般式I表示的五元和六元杂环化合物，其药学上可接受的盐、代谢物、代谢前体或药物前体，制备方法，药物组合物及其用途；该五元和六元杂环化合物具有作为Janus激酶（JAK）抑制剂的活性，并可用于制备用于治疗由激酶异常活性引起的疾病，如细胞增殖疾病如癌症的药物。