4-(2-氨乙基)苯乙酸 | 99075-24-8

• 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: 4-(2-氨乙基)苯乙酸
• 中文别名: [4-(2-氨基乙基)苯基]乙酸
• 英文名称: 2-(4-(2-aminoethyl)phenyl)acetic acid
• 英文别名: 2-[4-(2-azaniumylethyl)phenyl]acetate
• CAS: 99075-24-8
• 化学式: C₁₀H₁₃NO₂
• mdl: MFCD06804566
• 分子量: 179.219
• InChiKey: YNRWSYQPUZZUGC-UHFFFAOYSA-N

物化性质

• 沸点：
  346℃
• 密度：
  1.168
• 闪点：
  163℃

计算性质

• 辛醇/水分配系数(LogP)：
  -1.5
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  63.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2922499990

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: [4-(2-Amino-ethyl)-phenyl]-acetic 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: [4-(2-Amino-ethyl)-phenyl]-acetic acid
CAS number: 99075-24-8

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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.
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: C10H13NO2
Molecular weight: 179.2

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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.

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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：

  4-(2-氨乙基)苯乙酸 、 9-芴甲基-N-琥珀酰亚胺基碳酸酯 在 三乙胺 作用下， 以 水 、 乙腈 为溶剂， 反应 2.0h， 以10%的产率得到
  参考文献：
  名称：

  SARS-CoV-2 主要蛋白酶的环肽抑制剂

  摘要：

  本文介绍了针对 SARS-CoV-2 主要蛋白酶 (M pro )的一流环肽抑制剂的设计和研究。环肽抑制剂旨在模拟底物在 M pro的 C 末端自溶裂解位点的构象。环肽包含一个 [4-(2-氨基乙基) 苯基]-乙酸 (AEPA) 接头，旨在强制形成模拟 M pro 肽底物的构象。环肽抑制剂的体外评估显示该抑制剂对 M pro表现出适度的活性并且似乎没有被酶切割。构象搜索预测环肽抑制剂相当刚性，采用有利的构象与 M pro的活性位点结合。与 SARS-CoV-2 M pro的计算对接表明，环肽抑制剂可以以预测的方式结合 M pro的活性位点。分子动力学模拟进一步深入了解环肽抑制剂如何结合 M pro的活性位点。尽管环肽抑制剂的活性不大，但其设计和研究为开发其他活性更高的抗 M pro环肽抑制剂奠定了基础。

  DOI：

  10.1016/j.ejmech.2021.113530

文献信息

• Novel Indoline Compounds
  申请人：LEBRETON Luc

  公开号：US20080119465A1

  公开（公告）日：2008-05-22

  Sulfonylindoline compounds of formula I, wherein R1 through R4, Y and Z have defined meanings, a process for preparation of such compounds, and the use as pharmaceutically active substances, particularly for the treatment or inhibition of neurodegeneration, cardiovascular disease, inflammatory disease, hypercholesterolemia, dyslipidemia, obesity or diabetes.

  公式I的磺胺基吲哚化合物，其中R1至R4，Y和Z具有定义的含义，一种制备这种化合物的过程，以及用作药用活性物质，特别用于治疗或抑制神经退行性疾病、心血管疾病、炎症性疾病、高胆固醇血症、血脂异常、肥胖或糖尿病。
• Cyclic Peptides, Methods of Synthesis, and Methods of Treatment
  申请人：The Regents of the University of California

  公开号：US20220033444A1

  公开（公告）日：2022-02-03

  Cyclic peptide compounds and methods of their synthesis are provided. Formulations and medicaments are also provided that are directed to the treatment of coronavirus. Therapeutics are also provided containing a therapeutically effective dose of one or more cyclic peptide compounds, present either as pharmaceutically effective salt or in pure form, including, but not limited to, formulations for oral, intravenous, or pulmonary administration.

  提供了环肽化合物及其合成方法。还提供了用于治疗冠状病毒的配方和药物。还提供了含有一个或多个环肽化合物的治疗剂，以治疗有效剂量为药用盐或纯形式存在，包括但不限于口服、静脉注射或肺部给药的配方。
• Polyphenylene ether resin composition
  申请人：MITSUBISHI GAS CHEMICAL COMPANY, INC.

  公开号：EP0131445A2

  公开（公告）日：1985-01-16

  @ A polyphenylene ether resin composition comprising (A) a polyphenylene ether resin, and (B) an aromatic polyamide having a melting point of up to 330°C composed mainly of at least one kind of recurring structural units containing an aromatic nucleus represented for formula (I) wherein R' represents an alkylenephenylene or dialkylenephenylene group, or formula (II) wherein R2 represents a phenylene, dialkylenephenylene or biphenylene group or a group of the following formula in which X represents an alkylene group having 1 to 5 carbon atoms, an oxygen atom, a sulfur atom, a carbonyl group or a sulfonyl group, and R3 represents an alkylene group having 3 to 10 carbon atoms, a phenylene group or a naphthylene group.

  一种聚苯醚树脂组合物，包括(A)聚苯醚树脂和(B)芳香族聚酰胺，其熔点高达 330°C，主要由至少一种含有芳香族核的重复结构单元组成，如式(I)所示，其中 R'代表烷基亚苯基或二烷基亚苯基基团，或式(II)所示，其中 R2 代表亚苯基、二烷基亚苯基或联苯基团或下式基团，其中 X 代表具有 1 至 5 个碳原子的亚烷基、氧原子、硫原子、羰基或磺酰基，R3 代表具有 3 至 10 个碳原子的亚烷基、亚苯基或亚萘基。
• NAPHTHALENE QUINOLINES HAVING LEUKOTRIENE-ANTAGONISTIC ACTION
  申请人：LABORATORIOS MENARINI S.A.

  公开号：EP0874826A1

  公开（公告）日：1998-11-04
• CONJUGATED MOLECULES COMPRISING A PEPTIDE DERIVED FROM THE CD4 RECEPTOR COUPLED TO A POLYANIONIC POLYPEPTIDE FOR THE TREATMENT OF AIDS
  申请人：Institut Pasteur

  公开号：EP2686019B1

  公开（公告）日：2017-03-01