3-氟-4-硝基-N-氧化吡啶 | 769-54-0

• 物质功能分类: 医药中间体 - 吡啶类化合物
• 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: 3-氟-4-硝基-N-氧化吡啶
• 中文别名: 3-氟-N-氧化-4-硝基吡啶；3-氟-4-硝基氮氧化吡啶；3-氟-4-硝基嘧啶-N-氧化物；3-氟-4-硝基吡啶1-氧化物
• 英文名称: 3-fluoro-4-nitropyridine N-oxide
• 英文别名: 3-fluoro-4-nitropyridine 1-oxide；3-Fluor-4-nitro-pyridin-N-oxid；3-Fluoro-4-nitropyridine-N-oxide；3-fluoro-4-nitro-1-oxidopyridin-1-ium
• CAS: 769-54-0
• 化学式: C₅H₃FN₂O₃
• mdl: MFCD00234027
• 分子量: 158.089
• InChiKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N

物化性质

• 熔点：
  122℃
• 沸点：
  417.9±25.0 °C(Predicted)
• 密度：
  1.56

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  -20°C，干燥保存，密封包装

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Fluoro-4-nitropyridine-n-oxide
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-Fluoro-4-nitropyridine-n-oxide
CAS number: 769-54-0

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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, under −20◦C.
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: C5H3FN2O3
Molecular weight: 158.1

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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

制备方法与用途

用途

3-氟-N-氧化-4-硝基吡啶是一种杂环衍生物，是合成含吡啶基团的新型农药和医药的重要中间体。

合成方法

以3-氟吡啶为起始原料，通过N-氧化和硝化反应合成了3-氟-N-氧化-4-硝基吡啶。其合成反应式如下图：

反应信息

• 作为反应物：
  描述：

  3-氟-4-硝基-N-氧化吡啶 在 三溴化磷 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 反应 18.0h， 生成 4-溴-3-甲氧基吡啶盐酸盐
  参考文献：
  名称：

  [EN] PEST CONTROL AGENT
  [FR] AGENT DE LUTTE CONTRE LES ORGANISMES NUISIBLES

  摘要：

  本发明的目的是提供一种对害虫高度活性的化合物，提供包括该化合物的杀虫剂，并提供一种通过应用该化合物来控制害虫的方法。本发明提供了一种4-(芳基乙炔基)吡啶或其盐，一种包括4-(芳基乙炔基)吡啶或其盐作为活性成分的杀虫剂，以及一种通过应用4-(芳基乙炔基)吡啶或其盐的有效量来控制害虫的方法。

  公开号：

  WO2014098259A1
• 作为产物：
  描述：

  3-氟吡啶 在 硫酸 、 硝酸 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 硫酸 为溶剂， 反应 20.0h， 生成 3-氟-4-硝基-N-氧化吡啶
  参考文献：
  名称：

  新型 CDK4 偏向抑制剂 TQB3616 的发现和临床前评估

  摘要：

  在批准用于转移性乳腺癌的小分子CDK4/6抑制剂（palbociclib、ribociclib和abemaciclib）中，abemaciclib在临床上的不良反应更容易耐受。这归因于 CDK4 相对于 CDK6 的优先抑制。在寻找有偏见的 CDK4 抑制剂时，我们发现了一系列嘧啶-吲唑抑制剂。 SAR 研究使我们发现 TQB3616 作为首选 CDK4 抑制剂。当与 FDA 批准的 palbociclib 和 abemaciclib 进行并行测试时，TQB3616 表现出酶促和细胞增殖抑制效力的改善。 TQB3616 在多个物种中也具有良好的 PK 特性。这些差异化的特性以及出色的 GLP 安全性保证了 TQB3616 进入临床。 TQB3616于2019年进入临床开发，目前正在进行III期临床试验（NCT05375461、NCT05365178）。

  DOI：

  10.1016/j.bmcl.2024.129769

文献信息

• Naphthylamino-and naphthyloxy-pyridinamine comounds useful as topical
  申请人：Hoechst-Roussel Pharmaceuticals Inc.

  公开号：US04931457A1

  公开（公告）日：1990-06-05

  There are described compounds of the formula ##STR1## where R is hydrogen, loweralkyl, arylloweralkyl or loweralkylcarbonyl; X is O or NR.sub.1, R.sub.1 being hydrogen, loweralkyl or loweralkylcarbonyl; and Y is hydrogen, loweralkyl, loweralkoxy, halogen or trifluoromethyl; which compounds are useful as topical antiinflammatory agents for the treatment of skin disorders.

  描述了化合物的公式##STR1##，其中R是氢、较低的烷基、芳基较低的烷基或较低的烷基羰基；X是O或NR.sub.1，R.sub.1是氢、较低的烷基或较低的烷基羰基；Y是氢、较低的烷基、较低的烷氧基、卤素或三氟甲基；这些化合物可用作治疗皮肤疾病的局部抗炎药。
• 1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS
  申请人：H. Lundbeck A/S

  公开号：US20190194189A1

  公开（公告）日：2019-06-27

  The present invention provides 1H-pyrazolo[4,3-b]pyridines of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.

  本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶类化合物作为PDE1抑制剂，并将其用作药物，特别用于治疗神经退行性疾病和精神疾病。
• [EN] IMIDAZO[4,5-C]PYRIDINE AND PYRROLO[2,3-C]PYRIDINE DERIVATIVES AS SSAO INHIBITORS<br/>[FR] DÉRIVÉS D'IMIDAZO[4,5-C]PYRIDINE ET DE PYRROLO[2,3-C]PYRIDINE EN TANT QU'INHIBITEURS SSAO
  申请人：PROXIMAGEN LTD

  公开号：WO2014140592A1

  公开（公告）日：2014-09-18

  The compounds of formula (I) are inhibitors of semicarbazide- sensitive amine oxidase (SSAO) activity useful in the treatment of inflammation, an inflammatory disease, an immune or an autoimmune disorder, or inhibition of tumour growth.

  式(I)的化合物是半羧肼敏感胺氧化酶（SSAO）活性的抑制剂，可用于治疗炎症、炎症性疾病、免疫或自身免疫性疾病，或抑制肿瘤生长。
• Chemical compounds
  申请人：Faull Alan

  公开号：US20070167442A1

  公开（公告）日：2007-07-19

  Compounds of formula (I): compositions comprising them, processes for preparing them and their use in medical therapy (for example modulating CCR5 receptor activity in a warm blooded animal).

  公式（I）的化合物：包括它们的组合物，制备它们的方法以及它们在医学疗法中的用途（例如在温血动物中调节CCR5受体活性）。
• [EN] COMPOUNDS COMPRISING N-METHYL-2-PYRIDONE, AND PHARMACEUTICALLY ACCEPTABLE SALTS<br/>[FR] COMPOSÉS COMPRENANT DE LA N-MÉTHYL-2-PYRIDONE ET SES SELS PHARMACEUTIQUEMENT ACCEPTABLES
  申请人：UNIV DUNDEE

  公开号：WO2020216779A1

  公开（公告）日：2020-10-29

  The present invention concerns compounds comprising N-methyl-2-pyridone, and pharmaceutically-acceptable salts and compositions of such compounds. Such compounds are useful in anti-inflammatory and anti-cancer therapies. Therefore, the present invention also concerns such compounds for use as medicaments, particularly for the treatment of inflammatory diseases and oncology.

  本发明涉及包含N-甲基-2-吡啶酮的化合物，以及这些化合物的药用盐和组合物。这些化合物在抗炎和抗癌疗法中很有用。因此，本发明还涉及将这些化合物用作药物，特别是用于治疗炎症性疾病和肿瘤学。