4-硝基-1,3,5-三甲基吡唑 | 1125-30-0

• 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: 4-硝基-1,3,5-三甲基吡唑
• 中文别名: 1,3,5-三甲基-4-硝基吡唑；1,3,5-三甲基-4-硝基-1H-吡唑
• 英文名称: 1,3,5-trimethyl-4-nitro-1H-pyrazole
• 英文别名: 1,3,5-trimethyl-4-nitropyrazole；4-nitro-1,3,5-trimethylpyrazole
• CAS: 1125-30-0
• 化学式: C₆H₉N₃O₂
• mdl: MFCD00052533
• 分子量: 155.156
• InChiKey: YSZYFGMARJFMJK-UHFFFAOYSA-N

物化性质

• 熔点：
  71.5 °C
• 沸点：
  245.9±35.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 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
• 危险类别：
  IRRITANT
• 安全说明：
  S22,S24/25

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3,5-Trimethyl-4-nitropyrazole
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: 1,3,5-Trimethyl-4-nitropyrazole
CAS number: 1125-30-0

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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: C6H9N3O2
Molecular weight: 155.2

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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-硝基-1,3,5-三甲基吡唑 在 盐酸 、 palladium on activated charcoal 、 potassium tert-butylate 、 氢气 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、344.75 kPa 条件下， 反应 32.17h， 生成 3,5-dimethyl-1-(4-nitrobenzyl)-1H-pyrazol-4-amine
  参考文献：
  名称：

  ANTICANCER COMPOUNDS

  摘要：

  这项发明提供了具有一般式I的化合物及其盐，其中变量RA、RB、RC、L1、L2、L3、A、B、C、X、Y、Z、E、m、n和p的含义如本文所述，以及含有这种化合物的组合物、使用这种化合物和组合物的方法。

  公开号：

  US20180071258A1
• 作为产物：
  描述：

  3,5-二甲基-4-硝基吡唑 在 sodium hydroxide 、 硫酸二甲酯 作用下， 生成 4-硝基-1,3,5-三甲基吡唑
  参考文献：
  名称：

  Huettel et al., Chemische Berichte, 1955, vol. 88, p. 1577,1583

  摘要：

  DOI：

文献信息

• CHEMICAL SUBSTANCES WHICH INHIBIT THE ENZYMATIC ACTIVITY OF HUMAN KALLIKREIN-RELATED PEPTIDASE 6 (KLK6)
  申请人：Deutsches Krebsforschungszentrum

  公开号：EP3305781A1

  公开（公告）日：2018-04-11

  The invention relates to compounds which are suitable for the treatment of a disease associated with kallikrein-like peptidase 6 overexpression and to pharmaceutical compositions containing such compounds. The invention further relates to a kit of parts comprising such compounds or pharmaceutical compositions.

  这项发明涉及适用于治疗与kallikrein样肽酶6过度表达相关疾病的化合物，以及含有这些化合物的药物组合物。该发明还涉及包括这些化合物或药物组合物的配套工具包。
• Tandem Aza Michael Addition–Vinylogous Nitroaldol Condensation: Construction of Highly Substituted <i>N</i>-Fused 3-Nitropyrazolopyridines
  作者：Owk Obulesu、V. Murugesh、Battu Harish、Surisetti Suresh

  DOI：10.1021/acs.joc.8b00746

  日期：2018.6.15

  A base-mediated tandem aza-Michael addition–vinylogous nitroaldol condensation has been described between 3,5-dialkyl 4-nitropyrazoles and alkynyl ketones/aldehydes. This transition metal-free atom economical transformation occurred via C–N and C═C bond formations in one step with the elimination of water. The construction of a variety of highly substituted N-fused 3-nitropyrazolopyridine derivatives

  3,5-二烷基4-硝基吡唑与炔基酮/醛之间存在碱介导的串联氮杂-迈克尔加成-乙烯基硝基醛缩合反应。这种无过渡金属的原子经济转变是通过消除水和一步形成C–N和C═C键而实现的。已经证明以高收率构建了多种高度取代的N-稠合的3-硝基吡唑并吡啶衍生物。用不对称取代的4-硝基吡唑已经实现了良好到优异的区域选择性。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2015113452A1

  公开（公告）日：2015-08-06

  The present invention relates to novel compounds that inhibit LRRK2 kinase activity, processes for their preparation, to compositions containing them and to their use in the treatment of or prevention of diseases characterized by LRRK2 kinase activity, for example Parkinson's disease, Alzheimer's disease and amyotrophic lateral sclerosis (ALS).

  本发明涉及抑制LRRK2激酶活性的新化合物，其制备方法，含有它们的组合物，以及它们在治疗或预防由LRRK2激酶活性特征的疾病中的应用，例如帕金森病、阿尔茨海默病和肌萎缩侧索硬化症（ALS）。
• [EN] SUBSTITUTED PYRIMIDINE COMPOUNDS, COMPOSITIONS AND MEDICINAL APPLICATIONS THEREOF<br/>[FR] COMPOSÉS DE PYRIMIDINE SUBSTITUÉE, COMPOSITIONS ET APPLICATIONS MÉDICINALES CORRESPONDANTES
  申请人：JUBILANT BIOSYS LTD

  公开号：WO2015025197A1

  公开（公告）日：2015-02-26

  The present disclosure relates to pyrimidine compounds of formula (I), their stereoisomers, tautomers, pharmaceutically acceptable salts, polymorphs, solvates, and hydrates thereof. The present disclosure also relates to process of preparation of these pyrimidine compounds, and to pharmaceutical compositions containing them. The compounds of the present disclosure are useful in the treatment, prevention or suppression of diseases and disorders mediated by epidermal growth factor receptor (EGFR) family kinases.

  本公开涉及式(I)的嘧啶化合物，它们的立体异构体、互变异构体、药学上可接受的盐、多型体、溶剂合物和水合物。本公开还涉及制备这些嘧啶化合物的方法，以及含有它们的药物组合物。本公开的化合物在治疗、预防或抑制由表皮生长因子受体（EGFR）家族激酶介导的疾病和紊乱方面具有用途。
• IMIDAZOPYRIMIDINE DERIVATIVES
  申请人：Alvarez Sánchez Rubén

  公开号：US20110237564A1

  公开（公告）日：2011-09-29

  The invention is concerned with novel imidazopyrimidine derivatives of formula (I) wherein R 1 , R 2 and R 8 are as defined in the description and in the claims, as well as physiologically acceptable salts and esters thereof. These compounds inhibit PDE10A and can be used as pharmaceuticals.

  本发明涉及式(I)的新型咪唑并嘧啶衍生物，其中R1、R2和R8如说明书和权利要求中所定义，以及其生理上可接受的盐和酯。这些化合物抑制PDE10A，可用作药物。

表征谱图