2-乙酰基-3-甲基吡啶 | 85279-30-7

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-乙酰基-3-甲基吡啶
• 中文别名: 1-(3-甲基-2-吡啶)乙酮
• 英文名称: 1-(3-methylpyridin-2-yl)ethanone
• 英文别名: 1-(3-methylpyridin-2-yl)ethan-1-one；2-acetyl-3-methylpyridine；2-Acetyl-3-methyl-pyridin
• CAS: 85279-30-7
• 化学式: C₈H₉NO
• 分子量: 135.166
• InChiKey: SYISHRLXIIZBHJ-UHFFFAOYSA-N

物化性质

• 沸点：
  49 °C(Press: 0.1 Torr)
• 密度：
  1.036±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Acetyl-3-methylpyridine
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: 2-Acetyl-3-methylpyridine
CAS number: 85279-30-7

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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.
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: C8H9NO
Molecular weight: 135.2

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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：

  2-乙酰基-3-甲基吡啶 在 platinum(IV) oxide 氢气 作用下， 以 溶剂黄146 为溶剂， 生成 2-(α-hydroxyethyl)-3-methylpyridine
  参考文献：
  名称：

  Compounds with bridgehead nitrogen: 45—the1H NMR spectra and stereochemistry of some dimethylperhydro-oxazolo[3,4-a]pyridines

  摘要：

  AbstractThe positions of conformational equilibria in 1,5‐, 1‐6‐ and 1,8‐dimethylperhydro‐oxazolo[3,4‐a]pyridines were determined by 1H NMR spectroscopy. The cis‐(H‐5, H‐8a)‐1,6‐dimethyl‐perhydro‐oxazolo[3,4‐a]pyridine. In contrast, r‐1,t‐6,t‐8a‐1,6‐dimethylperhydro‐oxazolo[3,4‐ a]pyridine preferred the cis‐fused conformation. Three of the 1,8‐dimethylperhydro‐oxazolo[3,4‐a]pyridines adopted the trans‐fused conformations (with distortion of the system in the case of the r‐1,c‐8,c‐8a derivative) and the r‐1,c‐8,t‐8a‐1,8‐dimethyl derivative adopted the cis‐fused conformation.

  DOI：

  10.1002/mrc.1270200411
• 作为产物：
  描述：

  2-氨基-3-甲基吡啶 在 氢溴酸 、 溴 、 碘 、 magnesium 、 sodium nitrite 作用下， 反应 5.0h， 生成 2-乙酰基-3-甲基吡啶
  参考文献：
  名称：

  Compounds with bridgehead nitrogen: 45—the1H NMR spectra and stereochemistry of some dimethylperhydro-oxazolo[3,4-a]pyridines

  摘要：

  AbstractThe positions of conformational equilibria in 1,5‐, 1‐6‐ and 1,8‐dimethylperhydro‐oxazolo[3,4‐a]pyridines were determined by 1H NMR spectroscopy. The cis‐(H‐5, H‐8a)‐1,6‐dimethyl‐perhydro‐oxazolo[3,4‐a]pyridine. In contrast, r‐1,t‐6,t‐8a‐1,6‐dimethylperhydro‐oxazolo[3,4‐ a]pyridine preferred the cis‐fused conformation. Three of the 1,8‐dimethylperhydro‐oxazolo[3,4‐a]pyridines adopted the trans‐fused conformations (with distortion of the system in the case of the r‐1,c‐8,c‐8a derivative) and the r‐1,c‐8,t‐8a‐1,8‐dimethyl derivative adopted the cis‐fused conformation.

  DOI：

  10.1002/mrc.1270200411

文献信息

• [EN] N1-(3,3,3-TRIFLUORO-2-HYDROXO-2-METHYLPROPIONYL)-PIPERIDINE DERIVATIVES AS INHIBITORS OF PYRUVATE DEHYDROGENASE KINASE<br/>[FR] DÉRIVÉS N1-(3,3,3-TRIFLUORO-2-HYDROXO-2-MÉTHYLPROPIONYL)-PIPÉRIDINE EN TANT QU'INHIBITEURS DE PYRUVATE DÉSHYDROGÉNASE KINASE
  申请人：MERCK PATENT GMBH

  公开号：WO2015090496A1

  公开（公告）日：2015-06-25

  Compounds of the formula (I) in which R, R1 and R3 have the meanings indicated in Claim 1, are inhibitors of pyruvate dehydrogenase kinase (PDHK), and can be employed, inter alia, for the treatment of diseases such as cancer.

  公式(I)中的化合物，其中R、R1和R3的含义如权利要求1所述，是丙酮酸脱氢酶激酶（PDHK）的抑制剂，可以用于治疗诸如癌症等疾病。
• [EN] SUBSTITUTED AMINOTHIAZOLES<br/>[FR] AMINOTHIAZOLES SUBSTITUÉS
  申请人：BARUCH S BLUMBERG INST

  公开号：WO2018013508A1

  公开（公告）日：2018-01-18

  Described herein are substituted aminothiazoles, compositions comprising same; and methods of making and using same.

  本文描述了替代氨基噻唑，包括相同成分的组合物；以及制备和使用相同的方法。
• Access to pyridines via cascade nucleophilic addition reaction of 1,2,3-triazines with activated ketones or acetonitriles
  作者：Yuan Zhang、Han Luo、Qixing Lu、Qiaoyu An、You Li、Shanshan Li、Zongyuan Tang、Baosheng Li

  DOI：10.1016/j.cclet.2020.03.075

  日期：2021.1

  cascade nucleophilic addition reactions of 1,2,3-triazines with activated acetonitriles or ketones, which were used to construct highly substituted pyridines that are not easily accessed by conventional methods. The strategy addressed some structural diversity issues currently facing medicinal chemistry, and the resulting pyridines could be used as convenient precursors for the synthesis of related pharmaceuticals

  摘要我们研究了1,2,3-三嗪与活化乙腈或酮的级联亲核加成反应，该反应用于构建传统方法不易获得的高度取代的吡啶。该策略解决了药物化学目前面临的一些结构多样性问题，所得吡啶可用作合成相关药物的方便前体。特别是，我们的方法仅需几个步骤即可应用于市售药物依托考昔和几种生物学上重要的分子的合成。
• [EN] SPIRO-THIAZOLONES<br/>[FR] SPIRO-THIAZOLONES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016075181A1

  公开（公告）日：2016-05-19

  The present invention provides spiro-thiazolones, which act as V1a receptor modulators, and in particular as V1a receptor antagonists, their manufacture, pharmaceutical compositions containing them and their use as medicaments. The present compounds are useful as therapeutics acting peripherally and centrally in the conditions of inappropriate secretion of vasopressin, anxiety, depressive disorders, obsessive compulsive disorder, autistic spectrum disorders, schizophrenia, aggressive behavior and phase shift sleep disorders, in particular jetlag.

  本发明提供了作为V1a受体调节剂的螺环噻唑酮，特别是作为V1a受体拮抗剂，它们的制备方法，含有它们的药物组合物以及它们作为药物的用途。本化合物在周围和中枢作用下，对于不当分泌加压素、焦虑、抑郁症、强迫症、自闭症谱系障碍、精神分裂症、攻击性行为和相位错位睡眠障碍，特别是时差反应等症状具有治疗作用。
• CXCR4 chemokine receptor binding comounds
  申请人：——

  公开号：US20040209921A1

  公开（公告）日：2004-10-21

  The present invention relates to compounds that bind to chemokine receptors, and having the formula 1 wherein each A, X, Y, R 1 , R 2 and R 3 are substituents. The present invention also relates to methods of using such compounds, such as in treating HIV infection and inflammatory conditions such as rheumatoid arthritis. Furthermore, the present invention relates to methods to elevate progenitor and stem cell counts, as well as methods to elevate white blood cell counts, using such compounds.

  本发明涉及与趋化因子受体结合的化合物，其具有式1的结构，其中A、X、Y、R1、R2和R3均为取代基。本发明还涉及使用这类化合物的方法，例如在治疗HIV感染和炎症性疾病如类风湿性关节炎中的应用。此外，本发明还涉及使用这类化合物来提高祖细胞和干细胞计数的方法，以及提高白细胞计数的方法。