3-三氟甲基环己烷羧酸 | 104907-44-0

• 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: 3-三氟甲基环己烷羧酸
• 中文别名: 3-三氟甲基环己烷甲酸
• 英文名称: 3-trifluoromethylcyclohexanecarboxylic acid
• 英文别名: 3-(trifluoromethyl)cyclohexanecarboxylic acid；3-trifluoromethyl-cyclohexanecarboxylic acid；3-(Trifluoromethyl)cyclohexane-1-carboxylic acid
• CAS: 104907-44-0
• 化学式: C₈H₁₁F₃O₂
• 分子量: 196.169
• InChiKey: CJMWFGSSEGRSHR-UHFFFAOYSA-N

物化性质

• 沸点：
  233.5±35.0 °C(Predicted)
• 密度：
  1.292±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  5

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Trifluoromethyl)cyclohexane-1-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: 3-(Trifluoromethyl)cyclohexane-1-carboxylic acid
CAS number: 104907-44-0

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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: C8H11F3O2
Molecular weight: 196.2

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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, 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：

  3-三氟甲基环己烷羧酸 在 吡啶 、 草酰氯 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 16.0h， 生成 methyl 3-(3-(trifluoromethyl)cyclohexanecarboxamido)but-2-enoate
  参考文献：
  名称：

  WO2008/156607

  摘要：

  公开号：
• 作为产物：
  描述：

  3-三氟甲基苯甲酸 在 platinum(IV) oxide 氢气 作用下， 以 溶剂黄146 为溶剂， 60.0 ℃ 、344.75 kPa 条件下， 反应 16.0h， 生成 3-三氟甲基环己烷羧酸
  参考文献：
  名称：

  [EN] SUBSTITUTED ARYL PYRIMIDINONES
  [FR] ARYL PYRIMIDINONES SUBSTITUÉS

  摘要：

  提供了替代芳基嘧啶酮，其化学式为（I），其中变量如本文所述。这些化合物是配体，可用于调节体内或体外特定受体的活性，并且在治疗与人类、家养伴侣动物和家畜动物中的病理性受体激活相关的疾病方面特别有用。提供了用于治疗这些疾病的药物组合物和方法，以及用于受体定位研究的配体的使用方法。

  公开号：

  WO2009100403A1

文献信息

• BICYCLIC NITROGENATED HETEROCYCLIC COMPOUND
  申请人：MITSUBISHI TANABE PHARMA CORPORATION

  公开号：US20190185479A1

  公开（公告）日：2019-06-20

  The present invention provides: a novel use of a specific bicyclic nitrogen-containing heterocyclic compound as a PDE7 inhibitor; a novel bicyclic nitrogen-containing heterocyclic compound having a PDE7 inhibitory effect, a method for producing the compound, a use of the compound, and a pharmaceutical composition containing the PDE7 inhibitor or the compound; and others. More specifically, the present invention provides a PDE7 inhibitor containing the compound represented by the formula (I): [wherein the symbols have the same meanings as those described in the description] or a pharmaceutically acceptable salt thereof as an active ingredient.

  本发明提供了：一种将特定的双环氮杂环化合物用作PDE7抑制剂的新用途；具有PDE7抑制作用的新型双环氮杂环化合物，一种制备该化合物的方法，该化合物的用途，以及含有PDE7抑制剂或该化合物的药物组合物；等等。更具体地，本发明提供了一种包含由下式（I）表示的化合物的PDE7抑制剂： [其中符号的含义与描述中所述的相同]或其药学上可接受的盐作为活性成分。
• Discovery of benzothiazole amides as potent antimycobacterial agents
  作者：James Graham、Christina E. Wong、Joshua Day、Elizabeth McFaddin、Urs Ochsner、Teresa Hoang、Casey L. Young、Wendy Ribble、Mary A. DeGroote、Thale Jarvis、Xicheng Sun

  DOI：10.1016/j.bmcl.2018.08.026

  日期：2018.10

  against nontuberculous mycobacteria and Mycobacterium tuberculosis, numerous hits were identified with moderate activity. Extensive medicinal chemistry optimization has led to a series of potent benzothiazole amide antimycobacterial agents. Replacement of the adamantyl group with cyclohexyl derivatives and further development of this series resulted in an advanced lead compound, CRS400393, which demonstrated

  通过对市售非结核分枝杆菌和结核分枝杆菌文库的高通量筛选，鉴定出许多具有中等活性的命中。广泛的药物化学优化产生了一系列有效的苯并噻唑酰胺抗分枝杆菌药物。用环己基衍生物取代金刚烷基，并进一步开发该系列，产生了先进的先导化合物CRS400393 ，它表现出优异的效力和分枝杆菌特异性的活性谱。针对脓肿分枝杆菌和其他快速生长 NTM 的 MIC 值范围为 0.03 至 0.12 μg/mL，针对鸟分枝杆菌复合体的 MIC 值范围为 1-2 μg/mL。初步作用机制研究表明这些药物可能以 MmpL3（一种分枝杆菌分枝菌酸转运蛋白）为目标。该系列已在脓肿分枝杆菌感染的概念验证小鼠模型中证明了体内功效。
• 5-ethyl-imidazotriazinones
  申请人：——

  公开号：US20040254187A1

  公开（公告）日：2004-12-16

  The invention relates to novel 5-Ethyl-imidazotriazinones, processes for their preparation and their use in medicaments, esp. for the treatment and/or prophylaxis of inflammatory processes and/or immune diseases.

  该发明涉及新型5-乙基咪唑三嗪酮的制备方法及其在药物中的应用，特别是用于治疗和/或预防炎症过程和/或免疫性疾病。
• 2-Heteroaryl-imidazotriazinones and their use in the treatment of inflammatory or immune diseases
  申请人：Alonso-Alija Cristina

  公开号：US20060293326A1

  公开（公告）日：2006-12-28

  The invention relates to 2-Heteroaryl-imidazotriazinones, processes for their preparation and their use in medicaments, esp. for the treatment and/or prophylaxis of inflammatory processes and/or immune diseases. The present invention relates to compounds of the general formula (I) in which R 1 denotes 5- to 10-membered heteroaryl, which is optionally substituted by identical or different residues selected from the group consisting of halogen, (C 1 -C 4 )-alkyl, trifluoromthyl, cyano, nitro und trifluoromethoxy, denotes 3- to 10-membered carbocyclyl or carbon-bonded, 4- to 10-membered heterocyclyl, whereby carbocyclyl and heterocyclyl are optionally substituted by identical or different residues selected from the group consisting of (C 1 -C 6 )-aldyl, (C 1 -C 6 )-aldoxy, hydroxy, halogen, trifluoromethyl and oxo, or denotes (C 2 -C 10 )-alkyl, which is optionally substituted by identical or different residues selected from the group the group consisting of (C 1 -C 6 )-alkoxy, hydroxy, halogen, 3- to 10-membered carbocyclyl and oxo.

  本发明涉及2-杂环芳基咪唑三嗪酮的制备方法及其在药物中的应用，特别是用于治疗和/或预防炎症过程和/或免疫性疾病。本发明涉及通式（I）的化合物，其中R1表示5-至10-成员杂环芳基，该杂环芳基可以被选自卤素，（C1-C4）-烷基，三氟甲基，氰基，硝基和三氟甲氧基的相同或不同残基取代，或表示3-至10-成员碳环烷基或碳键结合的4-至10-成员杂环烷基，其中碳环烷基和杂环烷基可以被选自（C1-C6）-醛基，（C1-C6）-醛氧基，羟基，卤素，三氟甲基和氧代物的相同或不同残基取代，或表示（C2-C10）-烷基，该烷基可以被选自（C1-C6）-氧烷基，羟基，卤素，3-至10-成员碳环烷基和氧代物的相同或不同残基取代。
• Verwendung von substituierten 1,4-naphthochinonen zur Bekämpfung von Spinnentieren und Pilzen
  申请人：BAYER AG

  公开号：EP0300218A1

  公开（公告）日：1989-01-25

  Die Erfindung betrifft die Verwendung von teilweise be­kannten substituierten 1,4-Naphthochinonen als Schäd­lingsbekämpfungsmittel, insbesondere als Akarizide und als Fungizide, sowie neue substituierte 1,4-Naphthochi­none und Verfahren zu ihrer Herstellung. Es wurde gefunden, daß die teilweise bekannten sub­stituierten 1,4-Naphthochinone der allgemeinen Formel (I) in welcher n für die Zahlen Null oder 1 bis 12 steht, R¹ für Wasserstoff oder für einen gegebenenfalls sub­stituierten Rest R aus der Reihe Alkyl, Aralkyl, Alkylcarbonyl, Alkoxycarbonyl, Alkylsulfonyl und Arysulfonyl steht und R² für Halogenalkyl, gegebenenfalls substituiertes Aryl oder substituiertes Cycloalkyl steht, eine starke Wirkung als Schädlingsekämpfungsmittel, insbesondere als Akarizide und Fungizide, aufweisen.

  本发明涉及部分已知取代的 1,4-萘醌类化合物作为杀虫剂的用途，特别是作为杀螨剂和杀菌剂的用途，以及新的取代的 1,4-萘醌类化合物及其制备工艺。 研究发现，部分已知的取代型 1,4-萘醌的通式为 (I) 其中 n 代表数字 0 或 1 至 12、 R¹ 代表氢或由烷基、芳烷基、烷基羰基、烷氧羰基、烷基磺酰基和芳基磺酰基组成的系列中的任选取代基 R，以及 R² 是卤代烷基、任选取代的芳基或取代的环烷基、 作为杀虫剂，尤其是杀螨剂和杀真菌剂，具有很强的效果。