2-[4-(三氟甲氧基)胺]乙酸乙酯 | 306935-79-5

• 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: 2-[4-(三氟甲氧基)胺]乙酸乙酯
• 英文名称: ethyl (4-(trifluoromethoxy)phenyl)glycinate
• 英文别名: Ethyl 2-[4-(trifluoromethoxy)anilino]acetate
• CAS: 306935-79-5
• 化学式: C₁₁H₁₂F₃NO₃
• mdl: MFCD00176763
• 分子量: 263.216
• InChiKey: FNHJUHOZXLJSJE-UHFFFAOYSA-N

物化性质

• 熔点：
  86-89°C
• 溶解度：
  7.2 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  47.6
• 氢给体数：
  1
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2922509090

SDS

Name:	Ethyl 2-[4-(trifluoromethoxy)anilino]acetate 97% Material Safety Data Sheet
Synonym:	N-(4-Trifluoromethoxyphenyl)glycine ethyl este
CAS:	306935-79-5

Section 1 - Chemical Product MSDS Name:Ethyl 2-[4-(trifluoromethoxy)anilino]acetate 97% Material Safety Data Sheet
Synonym:N-(4-Trifluoromethoxyphenyl)glycine ethyl este

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306935-79-5	Ethyl 2-[4-(trifluoromethoxy)anilino]a	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 306935-79-5: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 86 - 89 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C11H12F3NO3
Molecular Weight: 263

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306935-79-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 2-[4-(trifluoromethoxy)anilino]acetate - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 306935-79-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306935-79-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306935-79-5 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

乙基(4-三氟甲氧基苯基)甘氨酸是甘氨酸（HY-Y0966）的衍生物。

反应信息

• 作为反应物：
  描述：

  2-[4-(三氟甲氧基)胺]乙酸乙酯 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 4-(trifluoromethoxy)phenylglycine
  参考文献：
  名称：

  通过光诱导脱芳构化构建桥联苯并氮杂卓

  摘要：

  开发了一种温和有效的方案，通过光催化脱芳构化将简单的芳香族底物转化为增值且结构复杂的桥联苯并氮杂卓。可通过碱促进或光诱导的分子内氢氨化的操作来提供可切换的非对映选择性。

  DOI：

  10.1002/anie.202314304
• 作为产物：
  描述：

  对三氟甲氧基苯胺 、 溴乙酸乙酯 在 sodium acetate 作用下， 以 乙醇 为溶剂， 生成 2-[4-(三氟甲氧基)胺]乙酸乙酯
  参考文献：
  名称：

  通过自由基环化-极性加成级联电合成高功能化喹啉

  摘要：

  通过N-芳基甘氨酸盐和亚甲基环丙烷之间的电化学交叉脱氢偶联说明了多种官能化的喹啉-2-羧酸盐的合成。在这些不含过渡金属和氧化剂的温和电化学条件下，各种不同的功能具有良好的兼容性，从而有助于广泛的底物范围和实际适用性。循环伏安测量和对照实验表明，涉及自由基中间体的正式[4 + 2]环加成反应，然后通过亲核极性加成打开环丙基环，连续形成C-C和C-N键。

  DOI：

  10.1021/acs.orglett.4c02470

文献信息

• [EN] CASPASE 6 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE CASPASE 6 ET LEURS UTILISATIONS
  申请人：UNIV CALIFORNIA

  公开号：WO2021102361A1

  公开（公告）日：2021-05-27

  Disclosed herein, inter alia, are compounds and methods for inhibiting Caspase 6 and the treatment of diseases, pharmaceutical composition including a compound as described herein and a pharmaceutically acceptable excipient and methods of inhibiting human Caspase 6 protein activity, the method including: contacting the human Caspase 6 protein with a compound as described herein.

  本公开的内容包括抑制Caspase 6和治疗疾病的化合物和方法，包括一种如上所述的化合物和药用可接受的赋形剂的药物组合物，以及抑制人类Caspase 6蛋白活性的方法，该方法包括：将人类Caspase 6蛋白与如上所述的化合物接触。
• 4-AMINO-7,8-DIHYDROPYRIDO[4,3-d]PYRIMIDIN-5(6H)-ONE DERIVATIVES
  申请人：Aspnes Gary E.

  公开号：US20100197591A1

  公开（公告）日：2010-08-05

  The invention provides compounds of the general Formula (I) where R 1 , R 2 , and A are defined herein, as well as the preparation, compositions and uses thereof.

  这项发明提供了一般式（I）的化合物 其中R1、R2和A在此处定义，以及其制备、组成和用途。
• [EN] FERROCHELATASE INHIBITORS AND METHODS OF USE<br/>[FR] INHIBITEURS DE FERROCHELATASE ET PROCÉDÉS D'UTILISATION
  申请人：UNIV INDIANA RES & TECH CORP

  公开号：WO2019213076A1

  公开（公告）日：2019-11-07

  The invention relates to a method of treatment of a patient with a ferrochelatase inhibitor, or a pharmaceutically acceptable salt thereof, or a derivative thereof. Also, the invention relates to a method of treatment of a patient with a ferrochelatase inhibitor that is a triazolopyrimidinone, or a derivative thereof, or a pharmaceutically acceptable salt thereof.

  这项发明涉及一种使用铁螯合酶抑制剂或其药用盐或衍生物治疗患者的方法。此外，该发明涉及一种使用三唑吡咯啉酮类铁螯合酶抑制剂或其衍生物或药用盐治疗患者的方法。
• Facile Synthetic Methods for Diverse <i>N</i>-Arylphenylalanine Derivatives via Transformations of Aryne Intermediates and Cross-Coupling Reactions
  作者：Tsuneyuki Kobayashi、Takamitsu Hosoya、Suguru Yoshida

  DOI：10.1246/bcsj.20210149

  日期：2021.7.15

  transformations of N-arylphenylalanine ester-type platforms is disclosed. The highly functionalized platforms were prepared by an oxidative cross-coupling reaction leaving aryne generating moieties and halogeno groups intact. Great transformability of N-arylphenylalanine ester-type platforms by aryne reactions and cross-coupling reactions allowed us to prepare analogs of bioactive compounds.

  公开了通过N-芳基苯基丙氨酸酯型平台的顺序转化来合成各种N-芳基苯基丙氨酸衍生物。通过氧化交叉偶联反应制备高度官能化的平台，使芳烃生成部分和卤代基团完整保留。N-芳基苯丙氨酸酯型平台通过芳烃反应和交叉偶联反应的巨大可转化性使我们能够制备生物活性化合物的类似物。
• Aryne Reaction and Cross-coupling Approach for the Synthesis of Diverse <i>N</i>-Arylphenylalanine Derivatives
  作者：Tsuneyuki Kobayashi、Takamitsu Hosoya、Suguru Yoshida

  DOI：10.1246/cl.200276

  日期：2020.7.5

  A facile synthesis of diverse N-arylphenylalanine derivatives is described. We have developed an efficient method for preparing diverse N-arylphenylalanine ester-type platforms containing an aryne ...

  描述了多种 N-芳基苯丙氨酸衍生物的简便合成。我们开发了一种有效的方法来制备含有芳烃的多种 N-芳基苯丙氨酸酯型平台...