53949-53-4

• 常用中文名：1-羟基异丁基苯基-1'-甲基丙酸
• 常用英文名：1-Hydroxy-ibuprofen
• CAS号：53949-53-4
• 分子式：C₁₃H₁₈O₃
• 分子量：222.28000
• 相关类别： 分析化学 分析试剂 离子色谱试剂
• 发布时间：2019-01-12 13:37:29
• 更新时间：2024-01-06 11:27:24
• 1-Hydroxy Ibuprofen 是 Ibuprofen 的活性代谢物。Ibuprofen 是 COX-1 和 COX-2 的抑制剂,IC50 值分别为 13 μM 和 370 μM,具有抗炎活性。

名称

• 中文名: 1-羟基异丁基苯基-1’-甲基丙酸
• 英文名: 2-[4-(1-Hydroxy-2-methylpropyl)phenyl]propanoic acid
• 中文别名: 1-羟基布洛芬; (9ci)-4-(1-羟基-2-甲基丙基)-alpha-甲基苯乙酸; 异丁苯丙酸杂质L
• 英文别名: 1-Hydroxy Ibuprofen; Ibuprofen Impurity L; UNII-8A1S87ZA87; 1-OH-ibuprofen; 1-Hydroxy Ibuprofe; 1-Hydroxyibuprofen; Ibuprofen Impurity 12

物化性质

• 熔点: 80-85ºC
• 分子式: C₁₃H₁₈O₃
• 分子量: 222.28000
• 精确质量: 222.12600
• PSA: 57.53000
• LogP: 2.56410
• 储存条件: -20°C Freezer

生物活性

• 描述: 1-Hydroxy Ibuprofen 是 Ibuprofen 的活性代谢物。Ibuprofen 是 COX-1 和 COX-2 的抑制剂,IC50 值分别为 13 μM 和 370 μM,具有抗炎活性。
• 相关类别:
  研究领域 >> 癌症
  研究领域 >> 炎症/免疫
  信号通路 >> 免疫及炎症 >> COX
• 参考文献:

  [1]. Yujie He, et al. Metabolism of Ibuprofen by Phragmites australis: Uptake and Phytodegradation. Environ Sci Technol. 2017 Apr 18;51(8):4576-4584.

  [2]. Noreen Y, et al. Development of a radiochemical cyclooxygenase-1 and -2 in vitro assay for identification of natural products as inhibitors of prostaglandin biosynthesis. J Nat Prod. 1998 Jan;61(1):2-7.

MSDS

Section1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE Product identifiers Product name: 1-Hydroxyibuprofen CAS-No.: 53949-53-4 Relevant identified uses of the substance or mixture and uses advised against Identified uses: Laboratory chemicals, Manufacture of substances Section2. HAZARDS IDENTIFICATION Classification of the substance or mixture Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP] Acute toxicity, Oral (Category 4) Classification according to EU Directives 67/548/EEC or 1999/45/EC Harmful if swallowed. Label elements Labelling according Regulation (EC) No 1272/2008 [CLP] Pictogram Signal wordWarning Hazard statement(s) H302Harmful if swallowed. Precautionary statement(s) none Supplemental Hazardnone Statements According to European Directive 67/548/EEC as amended. Hazard symbol(s) R-phrase(s) R22Harmful if swallowed. S-phrase(s) S36Wear suitable protective clothing. Other hazards - none Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substances Formula: C13H18O3 Molecular Weight: 222,28 g/mol ComponentConcentration 1-Hydroxyibuprofen CAS-No.53949-53-4- Section4. FIRST AID MEASURES Description of first aid measures General advice Consult a physician. Show this safety data sheet to the doctor in attendance. If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Flush eyes with water as a precaution. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. Most important symptoms and effects, both acute and delayed To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly investigated. Indication of any immediate medical attention and special treatment needed no data available Section5. FIREFIGHTING MEASURES Extinguishing media Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special hazards arising from the substance or mixture Carbon oxides Advice for firefighters Wear self contained breathing apparatus for fire fighting if necessary. Further information no data available Section6. ACCIDENTAL RELEASE MEASURES Personal precautions, protective equipment and emergency procedures Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Avoid breathing dust. Environmental precautions Do not let product enter drains. Methods and materials for containment and cleaning up Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed containers for disposal. Reference to other sections For disposal see section 13. Section7. HANDLING AND STORAGE Precautions for safe handling Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Provide appropriate exhaust ventilation at places where dust is formed. Conditions for safe storage, including any incompatibilities Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Specific end uses no data available Section8. EXPOSURE CONTROLS/PERSONAL PROTECTION Control parameters Components with workplace control parameters Exposure controls Appropriate engineering controls Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Personal protective equipment Eye/face protection Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Body Protection Complete suit protecting against chemicals, The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Respiratory protection For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU). Section9. PHYSICAL AND CHEMICAL PROPERTIES Information on basic physical and chemical properties a) AppearanceForm: crystalline Colour: colourless b) Odourodourless c) Odour Thresholdno data available d) pHno data available e) Melting point/freezing90 °C point f) Initial boiling point and no data available boiling range g) Flash pointno data available h) Evaporation rateno data available i) Flammability (solid, gas) no data available j) Upper/lowerno data available flammability or explosive limits k) Vapour pressureno data available l) Vapour densityno data available m) Relative densityno data available n) Water solubilityno data available o) Partition coefficient: n- log Pow: 2,06 octanol/water p) Autoignitionno data available temperature q) Decompositionno data available temperature r) Viscosityno data available s) Explosive propertiesno data available t) Oxidizing propertiesno data available Other safety information no data available Section10. STABILITY AND REACTIVITY Reactivity no data available Chemical stability no data available Possibility of hazardous reactions no data available Conditions to avoid no data available Incompatible materials Oxidizing agents Hazardous decomposition products Section11. TOXICOLOGICAL INFORMATION Information on toxicological effects Acute toxicity no data available Skin corrosion/irritation no data available Serious eye damage/eye irritation no data available Respiratory or skin sensitization no data available Germ cell mutagenicity no data available Carcinogenicity IARC:No component of this product present at levels greater than or equal to 0.1% is identified as probable, possible or confirmed human carcinogen by IARC. Reproductive toxicity no data available Specific target organ toxicity - single exposure no data available Specific target organ toxicity - repeated exposure no data available Aspiration hazard no data available Potential health effects Inhalation May be harmful if inhaled. May cause respiratory tract irritation. IngestionHarmful if swallowed. SkinMay be harmful if absorbed through skin. May cause skin irritation. EyesMay cause eye irritation. Signs and Symptoms of Exposure To the best of our knowledge, the chemical, physical, and toxicological properties have not been thoroughly investigated. Additional Information RTECS: Not available Section12. ECOLOGICAL INFORMATION Toxicity no data available Persistence and degradability no data available Bioaccumulative potential no data available Mobility in soil no data available Results of PBT and vPvB assessment no data available Other adverse effects no data available Section13. DISPOSAL CONSIDERATIONS Waste treatment methods Product Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber. Contaminated packaging Dispose of as unused product. Section14. TRANSPORT INFORMATION UN number ADR/RID: -IMDG: -IATA: - UN proper shipping name ADR/RID: Not dangerous goods IMDG: Not dangerous goods IATA:Not dangerous goods Transport hazard class(es) ADR/RID: -IMDG: -IATA: - Packaging group ADR/RID: -IMDG: -IATA: - Environmental hazards ADR/RID: noIMDG Marine pollutant: noIATA: no Special precautions for user no data available SECTION 15 - REGULATORY INFORMATION N/A SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H302
• 警示性声明: P301 + P312 + P330
• 危害码 (欧洲): Xn
• 风险声明 (欧洲): 22
• 安全声明 (欧洲): 36
• 危险品运输编码: NONH for all modes of transport

合成路线

1346752-12-2 ~% 53949-53-4

文献：Journal of Pharmacology and Experimental Therapeutics, , vol. 337, # 3 p. 876 - 886

15687-27-1 ~% 53949-53-4 51146-55-5

文献：Biochemical Pharmacology, , vol. 82, # 7 p. 789 - 796

15687-27-1 ~% 42482-20-2 1117-74-4 586-89-0 详细

文献：Journal of Mass Spectrometry, , vol. 49, # 2 p. 145 - 153

上下游产品

上游产品  1
15687-27-1
下游产品  0