22161-81-5

• 常用中文名：右旋酮洛芬
• 常用英文名：S-(+)-Ketoprofen
• CAS号：22161-81-5
• 分子式：C₁₆H₁₄O₃
• 分子量：254.281
• 相关类别： 化学试剂 有机试剂 脂肪酮(含烯醇)
• 发布时间：2018-09-14 11:59:59
• 更新时间：2024-01-02 15:51:04
• S-(+)-Ketoprofen 是 COX-1 和 COX-2 的有效抑制剂，IC₅₀ 值分别为 1.9 和 27 nM。

名称

• 中文名: 右旋酮洛芬
• 英文名: dexketoprofen
• 中文别名: (S)-酮洛芬; 右酮洛芬; (S)-(+)-酮洛芬
• 英文别名: S-ketoprofen; (S)-Ketoprofen; (2S)-2-(3-Benzoylphenyl)propanoic acid; (S)-3-Benzoyl-a-methylbenzeneacetic Acid; MFCD00673316; Benzeneacetic acid, 3-benzoyl-α-methyl-, (αS)-; (+)-(S)-m-Benzoylhydratropic acid; Dexketoprofen; (+)-3-Benzoylhydratropic acid; Keral; (S)-(+)-2-(3-Benzoylphenyl)propionic acid; (+)-Ketoprofen; (S)-(+)-Ketoprofen; S-(+)-Ketoprofen; (2S)-2-(3-Benzoylphenyl)propionic Acid

物化性质

• 密度: 1.2±0.1 g/cm3
• 沸点: 431.3±28.0 °C at 760 mmHg
• 熔点: 75-78ºC(lit.)
• 分子式: C₁₆H₁₄O₃
• 分子量: 254.281
• 闪点: 228.8±20.5 °C
• 精确质量: 254.094299
• PSA: 54.37000
• LogP: 2.81
• 外观性状: 白色或近乎于白色,结晶粉末
• 蒸汽压: 0.0±1.1 mmHg at 25°C
• 折射率: 1.592
• 储存条件:

  密闭，避光，通风干燥处

• 稳定性:

  常温常压下稳定

  避免氧化物

• 分子结构:

  分子性质数据：

  1、 摩尔折射率：71.79

  2、 摩尔体积（m³/mol）：212.2

  3、 等张比容（90.2K）：563.7

  4、 表面张力（dyne/cm）：49.7

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：28.46

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积54.4

  7.重原子数量:19

  8.表面电荷:0

  9.复杂度:331

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：固体

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：75-77

  5. 沸点（ºC,19 hPa）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（mmHg,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（oC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：log Pow: 3,09

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

生物活性

• 描述: S-(+)-Ketoprofen 是 COX-1 和 COX-2 的有效抑制剂,IC50 值分别为 1.9 和 27 nM。
• 相关类别:
  研究领域 >> 炎症/免疫
• 靶点:

  COX-1:13 μM (IC50)

  COX-2:370 μM (IC50)

• 体外研究: S -(+)-酮洛芬(化合物1)是COX-1和COX-2的有效抑制剂,IC50分别为1.9和27 nM [1]。
• 参考文献:

  [1]. Palomer A, et al. Modeling cyclooxygenase inhibition. Implication of active site hydration on the selectivity ofketoprofen analogues. J Med Chem. 2000 Jun 1;43(11):2280-4.

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: (S)-(+)-Ketoprofen Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. H301:Toxic if swallowed H315:Causes skin irritation H319:Causes serious eye irritation H335:May cause respiratory irritation Very toxic to aquatic life H400: P261:Avoid breathing dust/fume/gas/mist/vapours/spray P273:Avoid release to the environment P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do – continue rinsing Section3. Composition/information on ingredients. Ingredient name:(S)-(+)-Ketoprofen CAS number:22161-81-5 Section4. 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. Section5. 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. Section6. 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. Section7. 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: Section8. 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. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data Melting point:No data Flash point:No data Density:No data Molecular formula: C16H14O3 Molecular weight: 254.3 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. 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. Section14. Transportation information UN Number:UN2811Class: 6.1Packing group: III Proper shipping name: TOXIC SOLIDS, ORGANIC, N.O.S. ((S)-(+)-Ketoprofen) Section15. 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. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : CY1572790 CHEMICAL NAME : Benzeneacetic acid, 3-benzoyl-alpha-methyl-, (S)- CAS REGISTRY NUMBER : 22161-81-5 LAST UPDATED : 199606 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C16-H14-O3 MOLECULAR WEIGHT : 254.30 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 225 mg/kg/90D-I TOXIC EFFECTS : Gastrointestinal - other changes REFERENCE : TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 30,101,1996

安全

• 符号: GHS06, GHS09
• 信号词: Danger
• 危害声明: H301-H315-H319-H335-H400
• 警示性声明: P261-P273-P301 + P310-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Faceshields;Gloves
• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R25;R36/37/38
• 安全声明 (欧洲): 26-60-61
• 危险品运输编码: UN 2811 6
• WGK德国: 3
• RTECS号: CY1572790
• 危险类别: 6.1
• 海关编码: 2942000000

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