2-氨基-3-(三氟甲氧基)苯甲酸 | 561304-41-4

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-氨基-3-(三氟甲氧基)苯甲酸
• 中文别名: 2-氨基-3-三氟甲氧基苯甲酸
• 英文名称: 2-amino-3-(trifluoromethoxy)benzoic acid
• 英文别名: 2-amino-3-trifluoromethoxybenzoic acid
• CAS: 561304-41-4
• 化学式: C₈H₆F₃NO₃
• 分子量: 221.136
• InChiKey: BQPQFVVEWXYRMH-UHFFFAOYSA-N

物化性质

• 熔点：
  99-101 ºC
• 沸点：
  283 ºC
• 密度：
  1.528
• 闪点：
  125 ºC

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  72.6
• 氢给体数：
  2
• 氢受体数：
  7

安全信息

• 海关编码：
  2922509090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Amino-3-(trifluoromethoxy)benzoic 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: 2-Amino-3-(trifluoromethoxy)benzoic acid
CAS number: 561304-41-4

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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: C8H6F3NO3
Molecular weight: 221.1

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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：

  2-氨基-3-(三氟甲氧基)苯甲酸 在 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 sodium perborate 、 三氟化硼-二甲醚络合物 、 (-)-(O)-⁽⁹⁾-allyl-N-(9-anthracenylmethyl)cinchodinium bromide 、 caesium hydroxide monohydrate 、 三溴化磷 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 三氟乙酸 为溶剂， 反应 36.0h， 生成 methyl N-((tert-butoxy)carbonyl)-2-nitro-3-(trifluoromethoxy)-L-phenylalaninate
  参考文献：
  名称：

  通过部分硝基还原反应合成环状N-芳基异羟肟酸的一般策略

  摘要：

  我们描述了一种通过选择性还原取代的2-硝基苯丙氨酸底物来立体控制取代的环异羟肟酸（3-氨基-1-羟基-3,4-二氢喹啉酮）的一般化方法。该系列化合物具有抗菌特性，最近还被报道为KAT II抑制剂。通过相转移催化的相应硝基苄基溴的烷基化，以优异的产率对映选择性地制备关键的硝基苯基丙氨酸中间体。已经研究了还原环化转化的范围和局限性，并注意了取代方式和电子学对反应效率和副产物形成的影响。此外，

  DOI：

  10.1021/jo200530j
• 作为产物：
  描述：

  邻氨基三氟甲氧基苯 在 硫酸 、 双氧水 、 sodium sulfate 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 8.0h， 生成 2-氨基-3-(三氟甲氧基)苯甲酸
  参考文献：
  名称：

  新型含氟基邻氨基苯甲酸二酰胺的设计，合成及其杀虫活性

  摘要：

  摘要为了寻找新型的，对环境无害的新型杀虫剂，设计并合成了一系列含各种氟基团的邻氨基苯甲酰胺。它们的结构通过1 H NMR，13 C NMR，19 F NMR，元素分析，HRMS或质谱确认。评估了它们对东方粘虫（Mythimna separata）和小菜蛾（Plutella xylostella）的杀虫活性。初步讨论了结构-活性关系（SAR）。生物学测定表明，大多数化合物表现出中等至优异的杀虫活性。特别地，Ia显示出对东方粘虫的高杀幼虫活性。同时，Iu对小菜蛾的杀幼虫效果比市售氯扑兰酯更好。

  DOI：

  10.1016/j.cclet.2017.01.019

文献信息

• QUINAZOLINE COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Hadd Michael J.

  公开号：US20120053174A1

  公开（公告）日：2012-03-01

  Provided herein are quinazoline compounds for treatment of JAK kinase mediated diseases, including JAK2 kinase-, JAK3 kinase- or TYK2 kinase-mediated diseases. Also provided are pharmaceutical compositions comprising the compounds and methods of using the compounds and compositions.

  本文提供了喹唑啉化合物，用于治疗JAK激酶介导的疾病，包括JAK2激酶、JAK3激酶或TYK2激酶介导的疾病。还提供了包含这些化合物的药物组合物以及使用这些化合物和组合物的方法。
• [EN] METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION<br/>[FR] MÉTHODES ET COMPOSÉS DESTINÉS À LA RESTAURATION D'UNE FONCTION DE MUTANTS DE P53
  申请人：PMV PHARMACEUTICALS INC

  公开号：WO2021262684A1

  公开（公告）日：2021-12-30

  Mutations in oncogenes and tumor suppressors contribute to the development and progression of cancer. The present disclosure describes compounds and methods that restore DNA binding affinity of p53 mutants. The compounds of the present disclosure can bind to mutant p53 and restore the ability of the p53 mutant to bind DNA and activate downstream effectors involved in tumor suppression. The disclosed compounds can be used to reduce the progression of cancers that contain a p53 mutation.

  癌基因和肿瘤抑制基因的突变促成了癌症的发展和进展。本公开披露描述了一种恢复p53突变体DNA结合亲和力的化合物和方法。本公开披露的化合物可以结合突变型p53，并恢复p53突变体结合DNA并激活参与肿瘤抑制的下游效应子的能力。披露的化合物可用于减少含有p53突变的癌症的进展。
• [EN] QUINAZOLINE DERIVATIVES AS LPA RECEPTOR 2 INHIBITORS<br/>[FR] DÉRIVÉS DE QUINAZOLINE UTILISÉS EN TANT QU'INHIBITEURS DU RÉCEPTEUR 2 DE LPA
  申请人：CHIESI FARM SPA

  公开号：WO2021116260A1

  公开（公告）日：2021-06-17

  The present invention relates to a compounds of general formula (I) inhibiting lysophosphatidic acid receptor 2 (LPA2), particularly the invention relates to compounds that are quinazoline derivatives, methods of preparing such compounds, pharmaceutical compositions containing them and therapeutic use thereof. The compounds of the invention may be useful in the treatment of diseases or conditions associated with a dysregulation of LPA receptors, in particular fibrosis.

  本发明涉及一般式(I)的化合物，抑制溶酶磷脂酸受体2（LPA2），特别是涉及喹唑啉衍生物的化合物，制备这种化合物的方法，含有它们的药物组合物以及它们的治疗用途。本发明的化合物可能在治疗与LPA受体失调相关的疾病或症状，特别是纤维化方面有用。
• Diamines as modulators of chemokine receptor activity
  申请人：——

  公开号：US20030060459A1

  公开（公告）日：2003-03-27

  The present application describes modulators of MCP-1 of formula (I): 1 or pharmaceutically acceptable salt forms thereof, useful for the prevention of asthma, multiple sclerosis, artherosclerosis, and rheumatoid arthritis.

  本申请描述了公式(I)的MCP-1调节剂或其药用盐形式，用于预防哮喘、多发性硬化症、动脉粥样硬化和类风湿性关节炎。
• Bicyclic And Tricyclic Compounds As KAT II Inhibitors
  申请人：Claffey Michelle M.

  公开号：US20100324043A1

  公开（公告）日：2010-12-23

  Compounds of Formula X: wherein A, X, Y, Z, R 5 , R 6a , and R 6b are as defined herein, and pharmaceutically acceptable salts thereof, are described as useful for the treatment of cognitive deficits associated with schizophrenia and other neurodegenerative and/or neurological disorders in mammals, including humans.

  化合物X的结构如下：其中A、X、Y、Z、R5、R6a和R6b的定义如本文所述，并且其药用盐被描述为用于治疗与精神分裂症及其他哺乳动物，包括人类，相关的认知缺陷的化合物，以及其他神经退行性和/或神经系统疾病。