6-(三氟甲基)吲哚-2-羧酸 | 327-20-8

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 中文名称: 6-(三氟甲基)吲哚-2-羧酸
• 中文别名: 6-三氟甲基吲哚-2-甲酸
• 英文名称: 6-(trifluoromethyl)-1H-indole-2-carboxylic acid
• CAS: 327-20-8
• 化学式: C₁₀H₆F₃NO₂
• mdl: MFCD02664465
• 分子量: 229.158
• InChiKey: CDWGDLKZKCYUFO-UHFFFAOYSA-N

物化性质

• 熔点：
  163-164 °C
• 沸点：
  402.5±40.0 °C(Predicted)
• 密度：
  1.549±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  53.1
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-(Trifluoromethyl)indole-2-carboxylic acid
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: 6-(Trifluoromethyl)indole-2-carboxylic acid
CAS number: 327-20-8

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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: C10H6F3NO2
Molecular weight: 229.2

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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

制备方法与用途

用途

6-三氟甲基吲哚-2-羧酸是一种非常有用的研究化学品。

反应信息

• 作为反应物：
  描述：

  6-(三氟甲基)吲哚-2-羧酸 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 6-trifluoromethylindol-2-ylmethanol
  参考文献：
  名称：

  Amide–Amine Replacement in Indole-2-carboxamides Yields Potent Mycobactericidal Agents with Improved Water Solubility

  摘要：

  DOI：

  10.1021/acsmedchemlett.0c00588
• 作为产物：
  描述：

  6-(三氟甲基)-吲哚-2-羧酸乙酯 在 氢氧化钾 作用下， 生成 6-(三氟甲基)吲哚-2-羧酸
  参考文献：
  名称：

  Facile Hydrolysis of the Trifluoromethyl Group in the Presence of Base. Some Trifluoromethylated Indoles

  摘要：

  DOI：

  10.1021/ja01564a058

文献信息

• Acyl indoles, compositions containing such compounds and methods of use
  申请人：Kim M. Ronald

  公开号：US20070088071A1

  公开（公告）日：2007-04-19

  The present invention relates to substituted indoles, compositions containing such compounds and methods of treatment The compounds are glucagon receptor antagonists and thus are useful for treating, preventing or delaying the onset of type 2 diabetes mellitus and related conditions.

  本发明涉及替代吲哚类化合物，含有这种化合物的组合物，以及治疗方法。这些化合物是胰高血糖素受体拮抗剂，因此可用于治疗、预防或延缓2型糖尿病及相关疾病的发生。
• [EN] COMPOUNDS AND COMPOSITIONS FOR THE TREATMENT OF CYSTIC FIBROSIS<br/>[FR] COMPOSÉS ET COMPOSITIONS POUR LE TRAITEMENT DE LA FIBROSE KYSTIQUE
  申请人：FONDAZIONE ST ITALIANO TECNOLOGIA

  公开号：WO2020012427A1

  公开（公告）日：2020-01-16

  The present invention relates to compounds of Formula (Ia) or pharmaceutically acceptable salts, hydrates, solvates, clathrates, polymorphs, stereoisomers thereof. It further discloses a pharmaceutical composition comprising the compounds of Formula (Ia) and the use of compounds of Formula (Ib), in particular to modulate CFTR protein or ABC protein activities.

  本发明涉及式(Ia)的化合物或其药学上可接受的盐、水合物、溶剂合物、包合物、多形体、立体异构体。进一步披露了一种包含式(Ia)的化合物的药物组合物，以及利用式(Ib)的化合物，特别是用于调节CFTR蛋白或ABC蛋白活性。
• [EN] COMPOSITIONS AND USES THEREOF<br/>[FR] COMPOSITIONS ET LEURS UTILISATIONS
  申请人：X CHEM INC

  公开号：WO2021050555A1

  公开（公告）日：2021-03-18

  The present invention relates to compositions and methods for the treatment of disorders that lead to accumulation of oxalate, such as primary hyperoxaluria 1.

  本发明涉及用于治疗导致草酸盐积聚的疾病的组合物和方法，例如原发性高草酸盐尿症1。
• ARYL/HETARYLAMIDES AS MODULATORS OF THE EP2 RECEPTOR
  申请人：Buchmann Bernd

  公开号：US20090023741A1

  公开（公告）日：2009-01-22

  The present invention relates to aryl/hetarylamide derivatives of the general formula I, process for their preparation, and the use thereof for the manufacture of pharmaceutical compositions for the treatment of disorders and indications connected with the EP 2 receptor.

  本发明涉及通式I的芳基/杂环酰胺衍生物，其制备方法，以及用于制造治疗与EP2受体相关的疾病和适应症的药物组合物的用途。
• Macrocyclic spiropyrrolidine derived antiviral agents
  申请人：Enanta Pharmaceuticals, Inc.

  公开号：US11319325B1

  公开（公告）日：2022-05-03

  The present invention discloses compounds of Formula (I), and pharmaceutically acceptable salts, thereof: which inhibit coronavirus replication activity. The invention further relates to pharmaceutical compositions comprising a compound of Formula (I) or a pharmaceutically acceptable salt thereof, and methods of treating or preventing a coronavirus infection in a subject in need thereof, comprising administering to the subject a therapeutically effective amount of a compound of Formula (I) or a pharmaceutically acceptable salt thereof.

  本发明揭示了公式（I）的化合物及其药学上可接受的盐：能够抑制冠状病毒复制活性。该发明还涉及包含公式（I）的化合物或其药学上可接受的盐的制药组合物，以及治疗或预防需要该类治疗的患者的冠状病毒感染的方法，包括向患者施用公式（I）的化合物或其药学上可接受的盐的治疗有效量。