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| Targets |
1-Oxo Ibuprofen targets cyclooxygenase (COX) enzymes, specifically COX-1 and COX-2. As a degradation product of ibuprofen, it retains significant anti-inflammatory activity. It inhibits COX-1 with an IC50 of 13 µM and COX-2 with an IC50 of 370 µM.
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| ln Vitro |
In vitro, 1-Oxo Ibuprofen demonstrates significant anti-inflammatory activity by inhibiting COX-1 and COX-2 enzymes. It has IC50 values of 13 µM for COX-1 and 370 µM for COX-2. The compound is useful for research applications involving the study of prostaglandin synthesis and the metabolic pathways of NSAIDs.
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| ln Vivo |
In vivo, 1-Oxo Ibuprofen is a degradation product and potential impurity of ibuprofen formulations. As an impurity, it may be present in trace amounts in commercial ibuprofen products. Its pharmacological activity, while retained, is significantly lower than that of the parent drug, and its in vivo effects are likely minimal at impurity levels.
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| Enzyme Assay |
In vitro enzyme assays for COX-1 and COX-2 inhibition involve incubating the enzyme with 1-Oxo Ibuprofen (0.1-1000 µM) and arachidonic acid as substrate in Tris-HCl buffer at pH 7.4-8.0. Prostaglandin production is measured by ELISA or radiometric assays. IC50 values are determined from dose-response curves. The compound is also used in HPLC methods for impurity profiling of ibuprofen formulations.
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| Cell Assay |
For in vitro cell assays, cells (e.g., macrophages or fibroblasts) are cultured and treated with 1-Oxo Ibuprofen at concentrations ranging from 1-1000 µM. Prostaglandin E2 (PGE2) production is measured by ELISA as an indicator of COX inhibition. Cell viability is assessed by MTT assay. The compound's anti-inflammatory activity is compared to that of ibuprofen.
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| Animal Protocol |
For in vivo animal studies, 1-Oxo Ibuprofen is not typically administered as a therapeutic agent. Instead, it is studied as an impurity in ibuprofen formulations. Pharmacokinetic studies may involve administering ibuprofen containing this impurity to rodents and quantifying the impurity levels in plasma by LC-MS/MS. Toxicological studies assess the safety of this impurity at relevant exposure levels.
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| ADME/Pharmacokinetics |
1-Oxo Ibuprofen (MW 220.26) has the molecular formula C13H16O3. It is a degradation product of ibuprofen and is typically present as a solid at room temperature. The compound is used as a reference standard in HPLC impurity profiling. It is stable under recommended storage conditions.
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| Toxicity/Toxicokinetics |
1-Oxo Ibuprofen is for research use only. As an impurity of the approved drug ibuprofen, its toxicity at typical impurity levels is expected to be low. However, its potential toxicological effects should be considered in the context of pharmaceutical quality control. Standard laboratory safety precautions should be followed.
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| References |
[1]. YongFang Rao, et al. Degradation of ibuprofen by a synergistic UV/Fe(III)/Oxone process. Chemical Engineering Journal. Volume 283, 1 January 2016, Pages 65-75.
[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. |
| Additional Infomation |
1-Oxo Ibuprofen (CAS# 65813-55-0) is a degradation product and European Pharmacopoeia (EP) impurity J of ibuprofen. It has not been approved as a therapeutic agent. The compound is used in pharmaceutical research for impurity profiling, quality control, and studying the metabolic pathways of NSAIDs. It is a valuable reference standard for ensuring the safety and quality of ibuprofen formulations.
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| Molecular Formula |
C13H16O3
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|---|---|
| Molecular Weight |
220.26
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| Exact Mass |
220.11
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| CAS # |
65813-55-0
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| PubChem CID |
11499530
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| Appearance |
Typically exists as solid at room temperature
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| Density |
1.107g/cm3
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| Boiling Point |
377.952ºC at 760 mmHg
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| Melting Point |
85-87ºC
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| Flash Point |
196.555ºC
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| Index of Refraction |
1.528
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| LogP |
2.713
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
4
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| Heavy Atom Count |
16
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| Complexity |
262
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(O)C(c1ccc(C(=O)C(C)C)cc1)C
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| InChi Key |
RCINGEKPKJQCMO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C13H16O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9H,1-3H3,(H,15,16)
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| Chemical Name |
2-[4-(2-methylpropanoyl)phenyl]propanoic acid
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
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| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.5401 mL | 22.7004 mL | 45.4009 mL | |
| 5 mM | 0.9080 mL | 4.5401 mL | 9.0802 mL | |
| 10 mM | 0.4540 mL | 2.2700 mL | 4.5401 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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