2,4-二氯-6-三氟甲基嘧啶 | 16097-64-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 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: 2,4-二氯-6-三氟甲基嘧啶
• 中文别名: 2,4-二氯-6-三氟甲基吡啶
• 英文名称: 2,4-dichloro-6-(trifluoromethyl)pyrimidine
• CAS: 16097-64-6
• 化学式: C₅HCl₂F₃N₂
• mdl: MFCD09910264
• 分子量: 216.978
• InChiKey: ZTNFYAJHLPMNSN-UHFFFAOYSA-N

物化性质

• 熔点：
  -48--46 °C
• 沸点：
  37-38 °C(Press: 0.7 Torr)
• 密度：
  1.589
• pKa：
  -7.56±0.32 (Predicted,Most Basic Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 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
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,4-Dichloro-6-(trifluoromethyl)pyrimidine
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: 2,4-Dichloro-6-(trifluoromethyl)pyrimidine
CAS number: 16097-64-6

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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.
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: C5HCl2F3N2
Molecular weight: 217.0

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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：

  2,4-二氯-6-三氟甲基嘧啶 在 palladium diacetate 2-双环己基膦-2',6'-二甲氧基联苯 、 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基乙酰胺 、 甲苯 为溶剂， 反应 1.0h， 生成 N-[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]-β-alanine
  参考文献：
  名称：

  [EN] N-2-(2-PYRIDINYL)-4-PYRIMIDINYL-BETA-ALANINE DERIVATIVES AS INHIBITORS OF HISTONE DEMETHYLASE JMJD3
  [FR] DÉRIVÉS DE N-2-(2-PYRIDINYL)-4-PYRIMIDINYL-BÊTA-ALANINE EN TANT QU'INHIBITEURS D'HISTONE DÉMÉTHYLASE JMJD3

  摘要：

  治疗自身免疫疾病或症状的方法，包括向哺乳动物（如人类）施用具有化学式（I）的组蛋白去甲基化酶的治疗有效剂量。

  公开号：

  WO2012052390A1
• 作为产物：
  描述：

  4-氨基-6-三氟甲基嘧啶-2-醇盐酸盐 在 N,N-二乙基苯胺 三氯氧磷 作用下， 反应 3.0h， 以83%的产率得到2,4-二氯-6-三氟甲基嘧啶
  参考文献：
  名称：

  嘧啶类。6. 6-三氟甲基氯嘧啶及相关化合物

  摘要：

  对6-三氟甲基嘧啶的氯化进行了研究。在用三氯氧化磷和五氯化磷依次处理6-三氟甲基尿嘧啶（6）时，2,4-二氯-6-三氟甲基嘧啶（7）（25％）和4-氯-6-三氟甲基嘧啶-2-基二氯磷酸（ 8）（53％）获得。通过用氯化氢的三氯氧化磷溶液处理，将化合物8转化为7，产率为72％。在一锅法合成中，从6获得了7的77％。2,4,5-三氯-6-三氟甲基尿嘧啶（16）的制备类似地进行。尽管已经提出了嘧啶基二氯磷酸酯作为将嘧啶醇转化为氯嘧啶的中间体，但这些是要分离，表征并制备成环氯化嘧啶的这类化合物的第一个实例。

  DOI：

  10.1002/jhet.5570200145

文献信息

• [EN] HEPATITIS B VIRAL ASSEMBLY EFFECTORS<br/>[FR] EFFECTEURS D'ASSEMBLAGE DE VIRUS DE L'HÉPATITE B
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2016168619A1

  公开（公告）日：2016-10-20

  Novel assembly effector compounds having a therapeutic effect against hepatitis B viral (HBV) infection are disclosed. Assembly effector molecules described herein can lead to defective viral assembly and also may affect other viral activities associated with chronic HBV infection. Also disclosed is a process to synthesize disclosed compounds, method of treatment of HBV by administration of disclosed compounds, and use of these compounds in the manufacture of medicaments against HBV.

  揭示了一种对乙型肝炎病毒（HBV）感染具有治疗效果的新型组装效应子化合物。本文描述的组装效应子分子可以导致病毒组装缺陷，也可能影响与慢性HBV感染相关的其他病毒活动。还公开了一种合成所述化合物的方法，通过给予所述化合物治疗HBV的方法，以及利用这些化合物制造针对HBV的药物的用途。
• [EN] METABOTROPIC GLUTAMATE RECEPTOR NEGATIVE ALLOSTERIC MODULATORS (NAMS) AND USES THEREOF<br/>[FR] MODULATEURS ALLOSTÉRIQUES NÉGATIFS (NAM) DU RÉCEPTEUR MÉTABOTROPIQUE DU GLUTAMATE ET UTILISATIONS DE CEUX-CI
  申请人：SANFORD BURNHAM MED RES INST

  公开号：WO2015191630A1

  公开（公告）日：2015-12-17

  Provided herein are small molecule active metabotropic glutamate subtype-2 and -3 receptor negative allosteric modulators (NAMs), compositions comprising the compounds, and methods of using the compounds and compositions.

  本文提供了小分子活性代谢型谷氨酸亚型-2和-3受体负向变构调节剂（NAMs），包括这些化合物的组合物，以及使用这些化合物和组合物的方法。
• [EN] AMINOPYRIMIDINE DERIVATIVES AS CTPS1 INHIBITORS<br/>[FR] DÉRIVÉS D'AMINOPYRIMIDINE UTILISÉS COMME INHIBITEURS DE CTPS1
  申请人：STEP PHARMA S A S

  公开号：WO2019180244A1

  公开（公告）日：2019-09-26

  Compounds of formula (I): (I) and related aspects.

  式(I)的化合物及相关方面。
• [EN] 3-PYRIMIDIN-4-YL-OXAZOLIDIN-2-ONES AS INHIBITORS OF MUTANT IDH<br/>[FR] 3-PYRIMIDIN-4-YL-OXAZOLIDIN-2-ONES COMME INHIBITEURS D'IDH MUTANTE
  申请人：NOVARTIS AG

  公开号：WO2014141104A1

  公开（公告）日：2014-09-18

  The invention is directed to a formula (I), or a pharmamceutically acceptable salt thereof, wherein R1, R2a, R2b and R3-R7 are herein. The invention is also directed to compositions containing a compound of formula (I) and to the use of such compounds in the inhibition of mutant IDH proteins having a neomorphic activity. The invention is further directed to the use of a compound of formula (I) in the treatment of diseases or disorders associated with such mutant IDH proteins including, but not limited to, cell-proliferation disorders, such as cancer.

  这项发明涉及一种式(I)的配方，或其药用可接受的盐，其中R1、R2a、R2b和R3-R7在此处。该发明还涉及含有式(I)化合物的组合物，以及在抑制具有新型活性的突变IDH蛋白中使用这种化合物的用途。该发明还涉及在治疗与这种突变IDH蛋白相关的疾病或紊乱中使用式(I)化合物，包括但不限于细胞增殖紊乱，如癌症。
• [EN] NOVEL ULK1 INHIBITORS AND METHODS USING SAME<br/>[FR] NOUVEAUX INHIBITEURS D'ULK 1 ET LEURS MÉTHODES D'UTILISATION
  申请人：SALK INST FOR BIOLOGICAL STUDI

  公开号：WO2016033100A1

  公开（公告）日：2016-03-03

  In certain aspects, the invention provides a method for treating a disease or condition in a subject, the method comprising co-administering to a subject in need thereof a therapeutically effective amount of at least one ULK1-inhibiting pyrimidine, and a therapeutically effective amount of an mTOR inhibitor.

  在某些方面，该发明提供了一种治疗受试者疾病或病况的方法，该方法包括向需要的受试者联合给予至少一种ULK1抑制嘧啶的治疗有效量，以及mTOR抑制剂的治疗有效量。

表征谱图