3-(二氟甲基)-5-甲基-1H-吡唑 | 934759-09-8

• 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-(二氟甲基)-5-甲基-1H-吡唑
• 中文别名: 3-(二氟甲基)-5-甲基-1h-吡唑
• 英文名称: 3-(difluoromethyl)-5-methyl-1H-pyrazole
• CAS: 934759-09-8
• 化学式: C₅H₆F₂N₂
• mdl: MFCD04039283
• 分子量: 132.113
• InChiKey: QPGWGHWOAIFIPR-UHFFFAOYSA-N

物化性质

• 沸点：
  222.4±35.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  9
• 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：
  28.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Difluoromethyl)-5-methyl-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: 3-(Difluoromethyl)-5-methyl-1h-pyrazole
CAS number: 934759-09-8

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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: C5H6F2N2
Molecular weight: 132.1

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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, hydrogen fluoride.

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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-(二氟甲基)-5-甲基-1H-吡唑 在 甲醇 、 sodium tetrahydroborate 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 二甲基亚砜 为溶剂， 反应 24.5h， 生成 1-[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-6-[6-[(6-methylpyridazin-3-yl)amino]imidazo[4,5-c]pyridin-3-yl]-3-pyridyl]ethanol
  参考文献：
  名称：

  [EN] IMIDAZO[4,5-C]PYRIDINE DERIVATIVES AS SIK MODULATORS FOR THE TREATMENT OF RHEUMATOID ARTHRITIS
  [FR] DÉRIVÉS D'IMIDAZO [4,5-C] PYRIDINE EN TANT QUE MODULATEURS DE SIK POUR LE TRAITEMENT DE LA POLYARTHRITE RHUMATOÏDE

  摘要：

  The invention relates to imidazo[4,5-c]pyridine derivatives of formula (I) as SIK modulators for the treatment or prophylaxis of rheumatoid arthritis, juvenile rheumatoid arthritis, non-alcoholic steatohepatitis (NASH), primary sclerosing cholangitis, giant cell vasculitis, inflammatory bowel diseases (IBD), atherosclerosis, type 2 diabetes or glomerulonephritis.

  公开号：

  WO2024003209A1

文献信息

• Benzene compounds
  申请人：SUZUKI Nobuyasu

  公开号：US20070105899A1

  公开（公告）日：2007-05-10

  The present invention provides novel benzene compounds presented by the following formulas, and analogs thereof, that exert an ACC activity-inhibiting effect that is effective in the treatment of obesity, hyperlipemia, fatty liver, hyperglycemia, impaired glucose tolerance, diabetes, diabetic complications (diabetic peripheral neuropathy, diabetic nephropathy, diabetic retinopathy, and diabetic macroangiopathy, hypertension, arteriosclerosis), hypertension, and arteriosclerosis.

  本发明提供了以下公式所示的新型苯化合物及其类似物，具有ACC活性抑制作用，对肥胖、高脂血症、脂肪肝、高血糖、糖耐量受损、糖尿病、糖尿病并发症（糖尿病周围神经病变、糖尿病肾病、糖尿病视网膜病变和糖尿病大血管病变、高血压、动脉硬化）以及高血压和动脉硬化的治疗有效。
• Copper-Catalyzed Cross-Coupling of Benzylic C–H Bonds and Azoles with Controlled <i>N</i>-Site Selectivity
  作者：Si-Jie Chen、Dung L. Golden、Shane W. Krska、Shannon S. Stahl

  DOI：10.1021/jacs.1c07117

  日期：2021.9.15

  ambident reactivity of many azoles, however, presents significant selectivity challenges. Here, we report a copper-catalyzed method that achieves site-selective cross-coupling of pyrazoles and other N–H heterocycles with substrates bearing (hetero)benzylic C–H bonds. Excellent N-site selectivity is achieved, with the preferred site controlled by the identity of co-catalytic additives. This cross-coupling

  唑类是药物化学中的重要基序，通过直接 N-H/C-H 偶联来阐述其结构可能在药物发现中具有广泛的用途。然而，许多唑类的环境反应性提出了重大的选择性挑战。在这里，我们报道了一种铜催化方法，该方法实现了吡唑和其他 N-H 杂环与带有（杂）苄基 C-H 键的底物的位点选择性交叉偶联。实现了优异的N位点选择性，优选位点由助催化添加剂的特性控制。这种交叉偶联策略具有广泛的 N-H 杂环和苄基 C-H 偶联伙伴的范围，使得该方法能够应用于复杂的分子合成和药物化学。
• A double heteroatom Mitsunobu coupling with amino hydroxybenzoic acids on solid phase: a novel application of the Mitsunobu reaction to form dendron building blocks
  作者：Tzachi Shalit、Amnon Albeck、Gary Gellerman

  DOI：10.1016/j.tetlet.2010.08.105

  日期：2010.11

  A new highly efficient double heteroatom Mitsunobu coupling with amino hydroxybenzoic acids on solid phase is described. The synthetic routes reported in this work are general and applicable for the preparation of diverse building blocks, controlling protection, arm length, chirality, and peripheral functional groups. These novel units can form unusual dendritic architectures, which could be incorporated

  描述了一种在固相上与氨基羟基苯甲酸偶合的新型高效双杂原子Mitsunobu。在这项工作中报道的合成途径是通用的，可用于制备各种结构单元，控制保护，臂长，手性和外围官能团。这些新颖的单元可以形成不寻常的树枝状结构，可以将其合并到特定的复杂结构中，从而扩大了树枝状聚合物的研究范围。
• PYRAZOLES USEFUL IN THE TREATMENT OF INFLAMMATION
  申请人：No Kiyo

  公开号：US20100120839A1

  公开（公告）日：2010-05-13

  There is provided compounds of formula I, wherein R 1 , R 2 , A 1 , A 2 , A 3 and A 4 have meanings given in the description, and pharmaceutically-acceptable salts thereof, which compounds are useful in the treatment of diseases in which inhibition of the activity of a lipoxygenase (e.g. 15-lipoxygenase) is desired and/or required, and particularly in the treatment of inflammation.

  提供化合物I的公式，其中R1、R2、A1、A2、A3和A4的含义见说明书，并且其药学上可接受的盐，这些化合物在治疗需要抑制脂氧化酶（例如15-脂氧化酶）活性的疾病中非常有用，尤其是在治疗炎症方面。
• Pyrazoles Useful in the Treatment of Inflammation
  申请人：Pelcman Benjamin

  公开号：US20090143455A1

  公开（公告）日：2009-06-04

  There is provided compounds of formula I, wherein R 1 , R 2 , X 1 , X 2 and n have meanings given in the description, and pharmaceutically-acceptable salts thereof, which compounds are useful in the treatment of diseases in which inhibition of the activity of a lipoxygenase (e.g. 15-lipoxygenase) is desired and/or required, and particularly in the treatment of inflammation.

  提供了一种公式为I的化合物，其中R1，R2，X1，X2和n在描述中给出了含义，以及其药学上可接受的盐。这些化合物在治疗需要或希望抑制脂氧合酶（例如15-脂氧合酶）活性的疾病中非常有用，特别是在治疗炎症方面。