3-(4-异丙氧基苯基)丙酸 | 79669-11-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 中文名称: 3-(4-异丙氧基苯基)丙酸
• 英文名称: 4-hydroxyphenylpropionic acid isopropyl ether
• 英文别名: 3-<4-Isopropyloxy-phenyl>-propionsaeure；3-(4-isopropoxyphenyl)propanoic acid；3-(4-isopropoxy-phenyl)-propionic acid；3-(4-Isopropoxy-phenyl)-propionsaeure；4-(1-Methylethoxy)benzenepropanoic acid；3-(4-propan-2-yloxyphenyl)propanoic acid
• CAS: 79669-11-7
• 化学式: C₁₂H₁₆O₃
• mdl: MFCD00749499
• 分子量: 208.257
• InChiKey: YMSXOGLLGCFBNH-UHFFFAOYSA-N

物化性质

• 熔点：
  74-75 °C
• 沸点：
  338.3±17.0 °C(Predicted)
• 密度：
  1.091±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(4-Isopropoxyphenyl)propanoic 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-(4-Isopropoxyphenyl)propanoic acid
CAS number: 79669-11-7

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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: C12H16O3
Molecular weight: 208.3

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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.

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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-(4-异丙氧基苯基)丙酸 在 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 1-Cyclopentyl-3-(4-isopropoxy-phenyl)-propan-1-one
  参考文献：
  名称：

  Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors

  摘要：

  A novel class of non-nucleoside HCV NS5B polymerase inhibitors has been identified from screening. A co-crystal structure revealed an allosteric binding site in the protein that required a unique conformational change to accommodate inhibitor binding. Herein we report the structure-activity relationships (SARs) of this novel class of dihydropyrone-containing compounds that show potent inhibitory activities against the HCV RNA polymerase in biochemical assays.

  DOI：

  10.1016/j.bmcl.2006.06.065
• 作为产物：
  描述：

  4-异丙氧基苯甲醛 在 palladium 10% on activated carbon 氢气 作用下， 以 吡啶 、 乙醇 、 乙酸乙酯 为溶剂， 80.0 ℃ 、549.5 kPa 条件下， 反应 18.0h， 生成 3-(4-异丙氧基苯基)丙酸
  参考文献：
  名称：

  WO2008/112368

  摘要：

  公开号：

文献信息

• Novel derivatives and analogues of galanthamin
  申请人：——

  公开号：US20030199493A1

  公开（公告）日：2003-10-23

  New compounds of general formula I 1

  通式I1的新化合物
• Polymer-supported Mitsunobu ether formation and its use in combinatorial chemistry
  作者：Viktor Krchňák、Zuzka Flegelová、Aleksandra S. Weichsel、Michal Lebl

  DOI：10.1016/0040-4039(95)01247-f

  日期：1995.8

  primary and secondary alcohols under the conditions of the Mitsunobu reaction (triphenylphosphine and diethyl azodicarboxylate) in tetrahydrofuran. In most cases the reaction provided a nearly quantitative yield of alkyl aryl ethers, as determined after cleaving the product from the resin. To demonstrate that the polymer-supported Mitsunobu reaction is useful for combinatorial library synthesis, we

  芳族羟基酸已经连接到聚合的固体载体上，并且酚羟基已经在Mitsunobu反应（三苯基膦和偶氮二羧酸二乙酯）的条件下在四氢呋喃中与各种伯醇和仲醇反应。在大多数情况下，如从树脂上裂解产物所确定的，该反应提供了几乎定量的烷基芳基醚产率。为了证明聚合物支持的Mitsunobu反应可用于组合文库合成，我们合成了许多模型化合物和一个简单的由4200种不同化合物组成的三步随机化步骤库。
• Derivatives and analogs of galanthamine
  申请人：Sanochemia Pharmazeutika Aktiengesellschaft

  公开号：US07166588B2

  公开（公告）日：2007-01-23

  New compounds of general formula I

  新化合物的一般公式为I。
• PHENYLALKYLCARBOXYLIC ACID DELIVERY AGENTS
  申请人：Gschneidner David

  公开号：US20110046050A1

  公开（公告）日：2011-02-24

  The present invention provides phenylalkylcarboxylic acid compounds and compositions containing such compounds which facilitate the delivery of biologically active agents.

  本发明提供苯基烷基羧酸化合物及含有此类化合物的组合物，有助于传递生物活性物质。
• Phenylalkylcarboxylic acid delivery agents
  申请人：Emisphere Technologies, Inc.

  公开号：US10456472B2

  公开（公告）日：2019-10-29

  The present invention provides phenylalkylcarboxylic acid compounds and compositions containing such compounds which facilitate the delivery of biologically active agents.

  本发明提供了苯基烷基羧酸化合物和含有此类化合物的组合物，它们有助于生物活性剂的递送。