(4-异丙基-3-甲基苯氧基)-乙酸 | 105401-43-2

• 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-异丙基-3-甲基苯氧基)-乙酸
• 英文名称: (4-isopropyl-3-methyl-phenoxy)-acetic acid
• 英文别名: (4-Isopropyl-3-methyl-phenoxy)-essigsaeure；O-(3-Methyl-4-isopropyl-phenyl)-glykolsaeure；2-(4-isopropyl-3-methylphenoxy)-acetic acid；2-(4-isopropyl-3-methylphenoxy)acetic acid；2-(3-methyl-4-propan-2-ylphenoxy)acetic acid
• CAS: 105401-43-2
• 化学式: C₁₂H₁₆O₃
• mdl: MFCD00761697
• 分子量: 208.257
• InChiKey: KHBZMSZIDSFMDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  15
• 可旋转键数：
  4
• 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: (4-Isopropyl-3-methyl-phenoxy)-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-Isopropyl-3-methyl-phenoxy)-acetic acid
CAS number: 105401-43-2

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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：

  (4-异丙基-3-甲基苯氧基)-乙酸 在 盐酸 、 乙醇 、 一水合肼 作用下， 反应 2.0h， 生成 (4-isopropyl-3-methyl-phenoxy)-acetic acid hydrazide
  参考文献：
  名称：

  Royer et al., Bulletin de la Societe Chimique de France, 1958, p. 1378,1386

  摘要：

  DOI：
• 作为产物：
  描述：

  3-甲基-4-异丙基苯酚 在 sodium hydroxide 、 水 、 potassium carbonate 作用下， 以 乙醇 、 丁酮 为溶剂， 反应 24.0h， 生成 (4-异丙基-3-甲基苯氧基)-乙酸
  参考文献：
  名称：

  [EN] ACETYLAMINO BENZOIC ACID COMPOUNDS AND THEIR USE FOR NONSENSE SUPPRESSION AND THE TREATMENT OF DISEASE
  [FR] COMPOSES D'ACIDE ACETYLAMINO BENZOIQUE ET LEUR UTILISATION POUR LA SUPPRESSION DE NON-SENS ET LE TRAITEMENT DE MALADIE

  摘要：

  揭示了新型乙酰氨基苯甲酸化合物，使用方法以及包括乙酰氨基苯甲酸衍生物的药物组合物。这些方法包括治疗或预防通过调节过早翻译终止或无义介导的mRNA降解而改善的疾病的方法，或改善与之相关的一个或多个症状。

  公开号：

  WO2004009533A1

文献信息

• Acetylamino benzoic acid compounds and their use for nonsense suppression and the treatment of disease
  申请人：Wilde G. Richard

  公开号：US20060167263A1

  公开（公告）日：2006-07-27

  Novel acetylamino benzoic acid compounds, methods of using and pharmaceutical compositions comprising an acetylamino benzoic acid derivative are disclosed. The methods include methods of treating or preventing a disease ameliorated by modulation of premature translation termination or nonsense-mediated mRNA decay, or ameliorating one or more symptoms associated therewith.

  揭示了一种新的乙酰氨基苯甲酸化合物，使用方法以及包括乙酰氨基苯甲酸衍生物的药物组合物。这些方法包括治疗或预防通过调节过早翻译终止或无义介导的mRNA降解而改善的疾病的方法，或改善与之相关的一个或多个症状。
• ACTIVATOR OF ADIPONECTIN RECEPTOR
  申请人：THE UNIVERSITY OF TOKYO

  公开号：US20160214967A1

  公开（公告）日：2016-07-28

  An AdipoR activator for activating both AdipoR1 and AdipoR2 is provided. A compound represented by the following formula (1), wherein A is a substituted or unsubstituted aryl group or the like, Y 1 is (CHR 2 ) a — or the like, X is CH or N, R 1 is a C 1-7 alkyl group, m is an integer of 0-4, Y 2 is *—O—CH 2 —CONH—, *—CONH—(CH 2 ) b —CO— or the like, Z is a cyclic group, B may be a substituent of the cyclic group represented by Z, and n is an integer of 0-3.

  提供了一种用于激活AdipoR1和AdipoR2的AdipoR激活剂。以下式（1）表示的化合物，其中A是取代或未取代的芳基或类似物，Y1是（CHR2）a—或类似物，X是CH或N，R1是C1-7烷基基团，m是0-4的整数，Y2是*—O—CH2—CONH—，*—CONH—（CH2）b—CO—或类似物，Z是环基团，B可以是Z代表的环基团的取代基，n是0-3的整数。
• Use of acetylamino benzoic acid compounds for nonsense suppression and the treatment of disease
  申请人：Wilde G. Richard

  公开号：US20070203123A1

  公开（公告）日：2007-08-30

  Novel acetylamino benzoic acid compounds, methods of using and pharmaceutical compositions comprising an acetylamino benzoic acid derivative are disclosed. The methods include methods of treating or preventing a disease ameliorated by modulation of premature translation termination or nonsense-mediated mRNA decay, or ameliorating one or more symptoms associated therewith.

  本发明揭示了新型乙酰氨基苯甲酸衍生物化合物、使用方法和包含乙酰氨基苯甲酸衍生物的制药组合物。该方法包括治疗或预防通过调节早期翻译终止或无意义介导的mRNA降解而改善的疾病，或改善与之相关的一个或多个症状的方法。
• Use of Acetylamino benzoic acid compounds for nonsense suppression and the treatment of disease
  申请人：PTC Therapeutics, Inc.

  公开号：US07763656B2

  公开（公告）日：2010-07-27

  Novel acetylamino benzoic acid compounds, methods of using and pharmaceutical compositions comprising an acetylamino benzoic acid derivative are disclosed. The methods include methods of treating or preventing a disease ameliorated by modulation of premature translation termination or nonsense-mediated mRNA decay, or ameliorating one or more symptoms associated therewith.

  本发明涉及新型乙酰氨基苯甲酸化合物、使用方法以及包含乙酰氨基苯甲酸衍生物的制药组合物。该方法包括治疗或预防通过调节早期翻译终止或无意义介导的mRNA降解而减轻的疾病的方法，或减轻与之相关的一个或多个症状的方法。
• ADIPONECTIN RECEPTOR-ACTIVATING COMPOUND
  申请人：The University of Tokyo

  公开号：EP3053911A1

  公开（公告）日：2016-08-10

  An AdipoR activator for activating both AdipoR1 and AdipoR2 is provided. A compound represented by the following formula (1), wherein A is a substituted or unsubstituted aryl group or the like, Y1 is (CHR2)a- or the like, X is CH or N, R1 is a C1-7 alkyl group, m is an integer of 0-4, Y2 is *-O-CH2-CONH-, *-CONH-(CH2)b-CO- or the like, Z is a cyclic group, B may be a substituent of the cyclic group represented by Z, and n is an integer of 0-3.

  本发明提供了一种可同时激活 AdipoR1 和 AdipoR2 的 AdipoR 激活剂。一种由下式（1）代表的化合物，其中 A 是取代或未取代的芳基或类似物，Y1 是 (CHR2)a- 或类似物，X 是 CH 或 N，R1 是 C1-7 烷基，m 是 0-4 的整数，Y2 是 *-O-CH2-CONH-、*-CONH-(CH2)b-CO- 或类似物，Z 是环状基团，B 可以是 Z 所代表的环状基团的取代基，n 是 0-3 的整数。