2-(2-硝基-4-三氟甲基苯基氨基)乙酸乙酯 | 735-40-0

• 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: 2-(2-硝基-4-三氟甲基苯基氨基)乙酸乙酯
• 英文名称: ethyl (2-nitro-4-(trifluoromethyl)phenyl)glycinate
• 英文别名: 2-Nitro-4-trifluormethyl-phenylglycin-aethylester；Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)amino)acetate；ethyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
• CAS: 735-40-0
• 化学式: C₁₁H₁₁F₃N₂O₄
• 分子量: 292.215
• InChiKey: IPKGNONFSPKCGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  84.2
• 氢给体数：
  1
• 氢受体数：
  8

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2922499990

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 2-(2-nitro-4-trifluoromethylphenylamino)acetate
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: Ethyl 2-(2-nitro-4-trifluoromethylphenylamino)acetate
CAS number: 735-40-0

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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: C11H11F3N2O4
Molecular weight: 292.2

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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：

  2-(2-硝基-4-三氟甲基苯基氨基)乙酸乙酯 在 palladium 10% on activated carbon 、 甲酸铵 作用下， 以 乙醇 为溶剂， 反应 20.0h， 以6.94 g的产率得到7-(三氟甲基)-3,4-二氢-1H-喹喔啉-2-酮
  参考文献：
  名称：

  Synthesis and biological evaluation of N4-(hetero)arylsulfonylquinoxalinones as HIV-1 reverse transcriptase inhibitors

  摘要：

  A series of novel N-4-(hetero) arylsulfonylquinoxalinone derivatives were prepared in a straight and efficient way. Of all the synthesized compounds, five compounds exhibited potent anti-HIV-1 replication activities with IC50 value at the level of 10(-7) mol/L. Preliminary structure-activity relationships were studied in details and that will shed light on the discovery of more potent non-nucleoside reverse-transcriptase inhibitors. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.02.039
• 作为产物：
  描述：

  甘氨酸乙酯盐酸盐 、 4-氯-3-硝基三氟甲苯 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 12.0h， 以69%的产率得到2-(2-硝基-4-三氟甲基苯基氨基)乙酸乙酯
  参考文献：
  名称：

  电压敏感染料对大脑中特定细胞和分子的化学靶向

  摘要：

  电压敏感荧光染料 (VSD) 是探测神经元和其他可兴奋细胞中信号转导的重要工具。然而，由于在脑组织或活体动物中缺乏细胞特异性靶向方法，这些高度亲脂性传感器的影响受到限制。我们通过引入非遗传分子平台来解决这一关键挑战，用于大脑中合成 VSD 的细胞和分子特异性靶向。我们采用葡聚糖聚合物颗粒，通过动态封装和高亲和力配体克服 VSD 固有的亲脂性，仅在生理表达水平上利用神经传递机制的天然成分将构建体靶向特定神经元细胞。二氯烷，一种单胺转运蛋白配体，能够靶向小鼠纹状体中密集的多巴胺能轴突和急性脑切片中小鼠皮层中稀疏的去甲肾上腺素能轴突。PFQX 与配体导向的酰基咪唑化学相结合，能够在相同的大脑区域中对 AMPA 型谷氨酸受体进行共价标记。带有经典电致变色 ANEP 染料或最先进的电压氟型染料的探针变体以与母体染料类似的方式响应膜电位变化，如全细胞贴片记录所示。我们用单光子和双光子荧光显微镜证明了用

  DOI：

  10.1021/jacs.0c00861

文献信息

• Chemical Targeting of Voltage Sensitive Dyes to Specific Cells and Molecules in the Brain
  作者：Tomas Fiala、Jihang Wang、Matthew Dunn、Peter Šebej、Se Joon Choi、Ekeoma C. Nwadibia、Eva Fialova、Diana M. Martinez、Claire E. Cheetham、Keri J. Fogle、Michael J. Palladino、Zachary Freyberg、David Sulzer、Dalibor Sames

  DOI：10.1021/jacs.0c00861

  日期：2020.5.20

  dense dopaminergic axons in the mouse striatum and sparse noradrenergic axons in the mouse cortex in acute brain slices. PFQX in conjunction with ligand-directed acyl imidazole chemistry enables covalent labeling of AMPA-type glutamate receptors in the same brain regions. Probe variants bearing either a classical electrochromic ANEP dye or state-of-the-art VoltageFluor-type dye respond to membrane potential

  电压敏感荧光染料 (VSD) 是探测神经元和其他可兴奋细胞中信号转导的重要工具。然而，由于在脑组织或活体动物中缺乏细胞特异性靶向方法，这些高度亲脂性传感器的影响受到限制。我们通过引入非遗传分子平台来解决这一关键挑战，用于大脑中合成 VSD 的细胞和分子特异性靶向。我们采用葡聚糖聚合物颗粒，通过动态封装和高亲和力配体克服 VSD 固有的亲脂性，仅在生理表达水平上利用神经传递机制的天然成分将构建体靶向特定神经元细胞。二氯烷，一种单胺转运蛋白配体，能够靶向小鼠纹状体中密集的多巴胺能轴突和急性脑切片中小鼠皮层中稀疏的去甲肾上腺素能轴突。PFQX 与配体导向的酰基咪唑化学相结合，能够在相同的大脑区域中对 AMPA 型谷氨酸受体进行共价标记。带有经典电致变色 ANEP 染料或最先进的电压氟型染料的探针变体以与母体染料类似的方式响应膜电位变化，如全细胞贴片记录所示。我们用单光子和双光子荧光显微镜证明了用
• Synthesis and biological evaluation of N4-(hetero)arylsulfonylquinoxalinones as HIV-1 reverse transcriptase inhibitors
  作者：Bailing Xu、Yan Sun、Ying Guo、Yingli Cao、Tao Yu

  DOI：10.1016/j.bmc.2009.02.039

  日期：2009.4

  A series of novel N-4-(hetero) arylsulfonylquinoxalinone derivatives were prepared in a straight and efficient way. Of all the synthesized compounds, five compounds exhibited potent anti-HIV-1 replication activities with IC50 value at the level of 10(-7) mol/L. Preliminary structure-activity relationships were studied in details and that will shed light on the discovery of more potent non-nucleoside reverse-transcriptase inhibitors. (c) 2009 Elsevier Ltd. All rights reserved.