3-(4-硝基苯基)-1H-吡唑 | 20583-31-7

• 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: 3-(4-硝基苯基)-1H-吡唑
• 中文别名: 3-(4-硝基苯基)吡唑
• 英文名称: 3-(4-nitrophenyl)-1H-pyrazole
• 英文别名: 5-(4-nitrophenyl)-1H-pyrazole
• CAS: 20583-31-7
• 化学式: C₉H₇N₃O₂
• mdl: MFCD00665859
• 分子量: 189.173
• InChiKey: IPIYADCDDIUVPS-UHFFFAOYSA-N

物化性质

• 熔点：
  195-197
• 沸点：
  430.0±20.0 °C(Predicted)
• 密度：
  1.369±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  74.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(4-Nitrophenyl)-2H-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: 3-(4-Nitrophenyl)-2H-pyrazole
CAS number: 20583-31-7

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C9H7N3O2
Molecular weight: 189.2

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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-(4-硝基苯基)-1H-吡唑 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 8.0h， 以92.1%的产率得到4-(1H-吡唑-3-基)苯胺
  参考文献：
  名称：

  一种苯丙酰胺类杀虫剂及其制备方法

  摘要：

  本发明涉及有机合成及应用技术领域，具体涉及一种苯丙酰胺类杀虫剂及其制备方法，所述苯丙酰胺类杀虫剂以苯丙氨酸和取代苯乙酸等为原料，经过加成、成环、还原和酰胺化等反应，得到的苯丙酰胺类杀虫剂结构通式如下：本发明合成条件温和，操作简便安全，各步反应得率高，后处理方式简单；本发明的氨苯丙酰胺类杀虫剂有效防治水产养殖的病虫害，提高鱼类等养殖品种的质量和成活率的同时，不会对养殖池生态环境造成危害，安全性高。

  公开号：

  CN107488148A
• 作为产物：
  描述：

  3-氯-1-(4-硝基苯基)丙-2-烯-1-酮 在 乙醚 、 一水合肼 作用下， 生成 3-(4-硝基苯基)-1H-吡唑
  参考文献：
  名称：

  Kotschetkow et al., Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1957, p. 1181,1185; engl. Ausg. S. 1206, 1209

  摘要：

  DOI：

文献信息

• Effective and Highly Stereoselective Coupling with Vinyldiazomethanes To Form Symmetrical Trienes
  作者：Michael P. Doyle、Ming Yan

  DOI：10.1021/jo016135k

  日期：2002.1.1

  Diazo coupling reactions are capable of forming E,E,E-trienes from cinnamaldehydes in good yield. An efficient methodology is reported for the production of styryldiazomethanes that are subsequently used with catalysis for coupling and for cyclopropanation. A vast difference in product selectivity is seen with styryldiazomethane generated from the corresponding hydrazone via manganese dioxide oxidation

  重氮偶合反应能够由肉桂醛以高收率形成E，E，E-三烯。报道了一种生产苯乙烯基重氮甲烷的有效方法，该方法随后用于催化偶联和环丙烷化反应。由相应的with通过二氧化锰氧化生成的苯乙烯重氮甲烷与通过用过渡金属催化剂处理肉桂醛的甲苯磺酰sodium钠盐原位形成的苯乙烯重氮甲烷在产物选择性上存在巨大差异。该观察结果影响了对重氮分解反应机理的理解。
• [EN] NOVEL FUSED PYRIDINE DERIVATIVES USEFUL AS FAK/AURORA KINASE INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS DE PYRIDINE FUSIONNÉS UTILES EN TANT QU'INHIBITEURS DE LA KINASE FAK/AURORA
  申请人：JACOBIO PHARMACEUTICALS CO LTD

  公开号：WO2018019252A1

  公开（公告）日：2018-02-01

  This invention relates to certain novel pyrimidine derivatives of the Formula (I). The invention also relates to process for the preparation of the compound of the formula (I), pharmaceutical agents or compositions containing the compound or a method of using the compound for the treatment of proliferative diseases, such as cancer.

  这项发明涉及某些新颖的嘧啶衍生物，其化学公式为（I）。发明还涉及制备化学公式（I）化合物的过程，包含该化合物或使用该化合物治疗增殖性疾病（如癌症）的药物或药物组合物。
• [EN] EXO-AZA SPIRO INHIBITORS OF MENIN-MLL INTERACTION<br/>[FR] INHIBITEURS SPIRO EXO-AZA DE L'INTERACTION MÉNINE-MLL
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2019120209A1

  公开（公告）日：2019-06-27

  Provided are compounds of Formula (I), pharmaceutical compositions comprising such compounds, and their use as menin/MLL protein/protein interaction inhibitors, useful for treating diseases such as cancer, myelodysplastic syndrome (MDS) and diabetes.

  提供的是式（I）的化合物，包括这些化合物的药物组合物，以及它们作为menin/MLL蛋白质/蛋白质相互作用抑制剂的用途，用于治疗癌症、骨髓增生异常综合征（MDS）和糖尿病等疾病。
• Ring and side chain formylated pyrazoles from acetophenone azines and Vilsmeier's reagent
  作者：Ramaiyan Manikannan、Shanmugam Muthusubramanian

  DOI：10.1002/jhet.576

  日期：2011.5

  Differently substituted acetophenone azines on treatment with excess phosphorous oxychloride in N,N‐dimethylformamide have found to yield three products in each case. An acceptable mechanism has been suggested for the formation of all the three products. J. Heterocyclic Chem., (2011).

  发现在N，N-二甲基甲酰胺中用过量的三氯氧化磷处理的不同取代的苯乙酮嗪在每种情况下均会产生三种产物。对于所有三种产物的形成，已经提出了可接受的机理。J.杂环化​​学。（2011）。
• Substituted heterocyclyl-phenylformamidines and salts thereof
  申请人：Istituto de Angeli S.p.A.

  公开号：US04699915A1

  公开（公告）日：1987-10-13

  Compounds of the formula ##STR1## wherein R is hydrogen or methyl; R.sub.1 is straight or branched alkyl of 1 to 6 carbon atoms, hydroxy(alkyl of 1 to 6 carbon atoms), mono- or di-(alkoxy of 1 to 6 carbon atoms)(alkyl of 1 to 6 carbon atoms), (alkyl of 1 to 6 cabon atoms)thio(alkyl of 1 to 6 carbon atoms), cyano(alkyl of 1 to 6 carbon atoms), alkenyl, alkynyl, or cycloalkyl; R.sub.2 is hydrogen, alkyl of 1 to 3 carbon atoms, alkoxy of 1 to 3 carbon atoms or halogen; and X is pyrazol-3-yl, 1,2,4-triazol-3-yl, pyridin-2-yl, pyridin-3-yl, thiazol-4-yl, 2-methyl-thiazol-4-yl or 2-methylamino-thiazol-4-yl; tautomers thereof, and non-toxic, pharmacologiically acceptable acid addition salts thereof. The compounds as well as their salts are useful as antiulcerogenics and gastric acid secretion inhibitors.

  式##STR1##中的化合物，其中R是氢或甲基；R.sub.1是1至6个碳原子的直链或支链烷基，羟基（1至6个碳原子的烷基），单或双（1至6个碳原子的烷氧基）（1至6个碳原子的烷基），（1至6个碳原子的烷基）硫（1至6个碳原子的烷基），氰基（1至6个碳原子的烷基），烯基，炔基或环烷基；R.sub.2是氢，1至3个碳原子的烷基，1至3个碳原子的烷氧基或卤素；X是吡唑-3-基，1,2,4-三唑-3-基，吡啶-2-基，吡啶-3-基，噻唑-4-基，2-甲基噻唑-4-基或2-甲氨基噻唑-4-基；它们的互变异构体，以及非毒性、药理学上可接受的酸盐。这些化合物及其盐可用作抗溃疡剂和胃酸分泌抑制剂。