4-氯-2-甲基-6-三氟甲基嘧啶 | 5993-98-6

• 物质功能分类: 医药中间体 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 4-氯-2-甲基-6-三氟甲基嘧啶
• 中文别名: 2-甲基-4-三氟甲基-6-氯嘧啶
• 英文名称: 4-chloro-2-methyl-6-(trifluoromethyl)pyrimidine
• 英文别名: 2-methyl-4-chloro-6-trifluoromethylpyrimidine
• CAS: 5993-98-6
• 化学式: C₆H₄ClF₃N₂
• mdl: MFCD03265399
• 分子量: 196.559
• InChiKey: JYLBKMNTQSEPJM-UHFFFAOYSA-N

物化性质

• 沸点：
  171.2±35.0 °C(Predicted)
• 密度：
  1.428±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Chloro-2-methyl-6-trifluoromethylpyrimidine
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: 4-Chloro-2-methyl-6-trifluoromethylpyrimidine
CAS number: 5993-98-6

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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: C6H4ClF3N2
Molecular weight: 196.6

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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 chloride, 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：

  4-氯-2-甲基-6-三氟甲基嘧啶 在 4-二甲氨基吡啶 、 potassium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 potassium iodide 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 生成 3-bromo-N-(4-((2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)oxy)phenyl)benzamide
  参考文献：
  名称：

  包含酰胺部分的新型嘧啶衍生物：设计，合成和抗真菌活性

  摘要：

  本研究的目的是合成一系列含有酰胺部分的新型嘧啶衍生物，并通过毒板技术研究其对八种植物病原真菌的体外抗真菌活性。初步的生物学测试表明，与商业试剂相比，化合物4a - 4aa对被测植物病原真菌表现出中等至良好的抗真菌活性。特别是，化合物4N，4Q，和4瓦特表现出优异的抗真菌活性拟茎点霉属，用半数最大有效浓度（EC 50）的1.8、1.4和1.7μg/ mL值，甚至比嘧啶酮（32.1μg/ mL）更好。就我们所知，这是有关该系列具有酰胺部分的新型N-酰基4-（4-氨基苯氧基）-2-甲基-6-三氟甲基嘧啶衍生物的抗真菌活性的首次报道。

  DOI：

  10.1007/s11696-018-0583-7
• 作为产物：
  描述：

  2-甲基-6-三氟甲基-4-羟基嘧啶 在 三氯氧磷 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 8.5h， 以51.7%的产率得到4-氯-2-甲基-6-三氟甲基嘧啶
  参考文献：
  名称：

  包含酰胺部分的新型嘧啶衍生物：设计，合成和抗真菌活性

  摘要：

  本研究的目的是合成一系列含有酰胺部分的新型嘧啶衍生物，并通过毒板技术研究其对八种植物病原真菌的体外抗真菌活性。初步的生物学测试表明，与商业试剂相比，化合物4a - 4aa对被测植物病原真菌表现出中等至良好的抗真菌活性。特别是，化合物4N，4Q，和4瓦特表现出优异的抗真菌活性拟茎点霉属，用半数最大有效浓度（EC 50）的1.8、1.4和1.7μg/ mL值，甚至比嘧啶酮（32.1μg/ mL）更好。就我们所知，这是有关该系列具有酰胺部分的新型N-酰基4-（4-氨基苯氧基）-2-甲基-6-三氟甲基嘧啶衍生物的抗真菌活性的首次报道。

  DOI：

  10.1007/s11696-018-0583-7

文献信息

• Heterocyclic Compound
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20180155333A1

  公开（公告）日：2018-06-07

  The present invention provide a compound having an orexin receptor antagonistic activity, which is expected to be useful as medicaments such as agents for the prophylaxis or treatment of sleep disorder, depression, anxiety disorder, panic disorder, schizophrenia, drug dependence, Alzheimer's disease and the like. The present invention relates to a compound represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  本发明提供了一种具有促醒素受体拮抗活性的化合物，预计可用作药物，如预防或治疗睡眠障碍、抑郁症、焦虑症、恐慌症、精神分裂症、药物依赖、阿尔茨海默病等的药剂。 本发明涉及由以下式（I）表示的化合物： 其中每个符号如规范中定义，或其盐。
• [EN] PYRIMIDINE COMPOUND AND ITS USE IN PEST CONTROL<br/>[FR] COMPOSÉ PYRIMIDINE ET SON UTILISATION DANS LA LUTTE ANTIPARASITAIRE
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2010134478A1

  公开（公告）日：2010-11-25

  A pyrimidine compound represented by below formula (I) has excellent control activity against pests and is useful as an active ingredient of a pest controlling agent.

  以下公式（I）所代表的嘧啶化合物对害虫具有出色的控制活性，并可用作杀虫剂的活性成分。
• Synthesis and Antifungal and Insecticidal Activities of Novel N-Phenylbenzamide Derivatives Bearing a Trifluoromethylpyrimidine Moiety
  作者：Xuetong Yu、Wenjun Lan、Meihang Chen、Su Xu、Xiaoxi Luo、Shuhong He、Haijiang Chen、Qiang Fei、Wenneng Wu

  DOI：10.1155/2021/8370407

  日期：2021.9.16

  Seventeen novel N-phenylbenzamide derivatives bearing a trifluoromethylpyrimidine moiety were synthesized via four-step reactions. Their antifungal and insecticidal properties were evaluated. Antifungal test results demonstrated that some of the synthesized compounds showed better in vitro bioactivities against Phomopsis sp., Botryosphaeria dothidea (B. dothidea), and Botrytis cinerea (B. cinerea)

  通过四步反应合成了十七种带有三氟甲基嘧啶部分的新型N-苯基苯甲酰胺衍生物。评价了它们的抗真菌和杀虫特性。抗真菌试验结果表明，部分合成化合物在 50 μg /mL 浓度下对拟杆菌属、Botryosphaeria dothidea ( B. dothidea ) 和Botrytis cinerea ( B. cinerea ) 显示出 比嘧霉胺更好的体外生物活性。不幸的是，合成的化合物对草地贪夜蛾（S. frugiperda）和Mythimna separata 的杀虫活性较低（M. separata )比氯虫苯甲酰胺浓度为 500  μ g/mL。
• [EN] INDOLE/BENZIMIDAZOLE COMPOUNDS AS mTOR KINASE INHIBITORS<br/>[FR] COMPOSÉS D'INDOLE OU BENZIMIDAZOLE CONVENANT COMME INHIBITEURS DE LA KINASE MTOR
  申请人：AMGEN INC

  公开号：WO2010096314A1

  公开（公告）日：2010-08-26

  The present invention provides compounds that are kinase inhibitors, specifically PIK kinase inhibitors, more specifically, mTOR inhibitors and are therefore useful for the treatment of diseases treatable by inhibition of kinases, specifically PIK kinase inhibitors, more specifically, mTOR such as cancer. Also provided are pharmaceutical compositions containing such compounds and processes for preparing such compounds.

  本发明提供了一种激酶抑制剂化合物，具体来说是PIK激酶抑制剂，更具体地说是mTOR抑制剂，因此适用于治疗通过抑制激酶治疗的疾病，特别是PIK激酶抑制剂，更具体地说是mTOR抑制剂，例如癌症。还提供了含有这些化合物的药物组合物和制备这些化合物的方法。
• [EN] PYRROLIDINE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM, AND THEIR USE IN THERAPY<br/>[FR] DÉRIVÉS DE PYRROLIDINE, COMPOSITIONS PHARMACEUTIQUES LES CONTENANT, ET LEUR UTILISATION EN THÉRAPIE
  申请人：ABBVIE DEUTSCHLAND

  公开号：WO2014140310A1

  公开（公告）日：2014-09-18

  The present invention relates to pyrrolidine derivatives of formula (I), or a physiologically tolerated salt thereof. The invention relates to pharmaceutical compositions comprising such pyrrolidine derivatives, and the use of such pyrrolidine derivatives for therapeutic purposes. The pyrrolidine derivatives are GlyT1 inhibitors.

  本发明涉及式(I)的吡咯烷衍生物，或其生理耐受盐。该发明涉及包含此类吡咯烷衍生物的药物组合物，以及利用此类吡咯烷衍生物进行治疗的用途。这些吡咯烷衍生物是GlyT1抑制剂。