7-(三氟甲基)-3,4-二氢-1H-喹喔啉-2-酮 | 716-81-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 7-(三氟甲基)-3,4-二氢-1H-喹喔啉-2-酮
• 英文名称: 7-(trifluoromethyl)-3,4-dihydroquinoxalin-2(1H)-one
• 英文别名: 7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
• CAS: 716-81-4
• 化学式: C₉H₇F₃N₂O
• mdl: MFCD01435942
• 分子量: 216.163
• InChiKey: DYBIQELZTJXUKA-UHFFFAOYSA-N

物化性质

• 熔点：
  150-152 °C
• 沸点：
  337.7±42.0 °C(Predicted)
• 密度：
  1.365±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  41.1
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 7-(Trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
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: 7-(Trifluoromethyl)-3,4-dihydro-1H-quinoxalin-2-one
CAS number: 716-81-4

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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: C9H7F3N2O
Molecular weight: 216.2

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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, 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：

  7-(三氟甲基)-3,4-二氢-1H-喹喔啉-2-酮 以 甲醇 为溶剂， 生成 7-三氟甲基喹噁啉-2-酮
  参考文献：
  名称：

  固相无痕合成喹喔啉类

  摘要：

  报道了在三个组合步骤中的固相无痕合成喹喔啉酮。用氨基酸甲酯将醛官能化的聚苯乙烯树脂还原烷基化，然后使与树脂结合的仲胺与邻氟硝基苯反应。生成的邻硝基苯胺被氯化锡还原成二苯胺，并自发环化。所获得的二氢喹喔啉酮的酰胺氮被烷基卤化物烷基化。从树脂上裂解后，将二氢喹喔啉酮空气氧化为喹喔啉酮。

  DOI：

  10.1016/s0040-4039(00)00297-5
• 作为产物：
  描述：

  4-氟-3-硝基三氟甲苯 在 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 7-(三氟甲基)-3,4-二氢-1H-喹喔啉-2-酮
  参考文献：
  名称：

  可见光有机光氧化还原催化和不对称有机催化的组合用于二氢喹喔啉酮与酮的对映选择性曼尼希反应

  摘要：

  描述了通过有机光氧化还原和不对称有机催化的结合，二氢喹喔啉酮与酮的对映选择性光氧化曼尼希反应。该方案具有非常温和的反应条件，使用简单且廉价的催化剂（曙红Y和（S）-脯氨酸）合成手性喹喔啉衍生物，具有良好至高产率（高达94％）和出色的对映选择性（高达99％ee） 。

  DOI：

  10.1021/acs.orglett.9b02157

文献信息

• [EN] NON-PEPTIDIC HETEROCYCLE-CONTAINING COMPOUNDS FOR THE TREATMENT OF ALZHEIMER'S DISEASE<br/>[FR] COMPOSÉS NON PÉPTIDIQUES CONTENANT DES HÉTÉROCYCLES POUR LE TRAITEMENT DE LA MALADIE D'ALZHEIMER
  申请人：UNIV ALBERTA

  公开号：WO2020215157A1

  公开（公告）日：2020-10-29

  The present disclosure provides non-peptidic heterocycle-containing amylin receptor antagonist compounds, compositions that include the subject compounds, methods for preparing and using the amylin receptor antagonists, and compositions containing the amylin receptor antagonists for treating, preventing, or ameliorating Alzheimer's disease. Aspects of the present disclosure include a method of inhibiting activity of an amylin receptor by administering to a subject in need thereof a therapeutically effective amount of an amylin receptor antagonist.

  本公开提供了含非肽杂环的胰岛素类受体拮抗剂化合物，包括该类化合物的组合物，用于制备和使用胰岛素类受体拮抗剂的方法，以及含有胰岛素类受体拮抗剂的组合物，用于治疗、预防或改善阿尔茨海默病。本公开的方面包括通过向需要的受试者投与治疗有效量的胰岛素类受体拮抗剂来抑制胰岛素类受体活性的方法。
• Quinoxaline compounds as hypnotic agents
  申请人：Eli Lilly and Company

  公开号：US03962440A1

  公开（公告）日：1976-06-08

  The present invention is concerned with the use of certain quinoxaline compounds as hypnotic agents.

  本发明涉及使用某些喹诺啉化合物作为催眠药剂。
• A solid phase traceless synthesis of quinoxalinones
  作者：Viktor Krchňák、Lajos Szabo、Josef Vágner

  DOI：10.1016/s0040-4039(00)00297-5

  日期：2000.4

  A solid-phase traceless synthesis of quinoxalinones in three combinatorial steps is reported. An aldehyde functionalized polystyrene resin was reductively alkylated by amino acid methyl esters, and then the resin bound secondary amines were reacted with o-fluoronitrobenzenes. The resulting o-nitroanilines were reduced by tin chloride to the dianilines, which spontaneously cyclized. The amide nitrogen

  报道了在三个组合步骤中的固相无痕合成喹喔啉酮。用氨基酸甲酯将醛官能化的聚苯乙烯树脂还原烷基化，然后使与树脂结合的仲胺与邻氟硝基苯反应。生成的邻硝基苯胺被氯化锡还原成二苯胺，并自发环化。所获得的二氢喹喔啉酮的酰胺氮被烷基卤化物烷基化。从树脂上裂解后，将二氢喹喔啉酮空气氧化为喹喔啉酮。
• Methods of using thiazolobenzoheterocycles
  申请人：Rhone-Poulenc Rorer S.A.

  公开号：US20030055031A1

  公开（公告）日：2003-03-20

  Methods of using compounds of formula (I): 1 their racemates, enantiomers, diastereoisomers and inorganic acid salts and organic acid salts thereof.

  使用式(I)化合物的方法：1.使用它们的外消旋体、对映体、非对映异构体和无机酸盐以及有机酸盐。
• [EN] HETEROCYCLIC COMPOUND, APPLICATION THEREOF, AND COMPOSITION CONTAINING SAME<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE, SON APPLICATION ET COMPOSITION LE CONTENANT<br/>[ZH] 一种含杂环的化合物、其应用及含其的组合物
  申请人：GENEROS BIOPHARMA LTD

  公开号：WO2020216378A1

  公开（公告）日：2020-10-29

  一种如式XI所示的含杂环的化合物、其药学上可接受的盐、其溶剂合物或其药学上可接受的盐的溶剂合物，及其应用及含其的组合物。该类化合物的结构新颖，具有较佳的STAT5抑制活性。