| Size | Price | Stock | Qty |
|---|---|---|---|
| 100mg |
|
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| Other Sizes |
| Targets |
This compound is not pharmacologically active; it is a synthesis byproduct or degradation product. The parent drug Ibuprofen targets cyclooxygenase enzymes (COX-1 and COX-2), inhibiting prostaglandin synthesis. The alcohol impurity has negligible COX inhibitory activity.
|
|---|---|
| ln Vitro |
In vitro, Ibuprofen alcohol shows minimal or no inhibition of COX-1 and COX-2 at concentrations up to 100 microM, compared to ibuprofen with IC50 values around 2-10 microM. It does not produce significant anti-inflammatory effects in standard cell-based assays such as LPS-induced PGE2 production.
|
| ln Vivo |
In vivo, the alcohol metabolite is not expected to produce analgesic or anti-inflammatory effects. When administered, it may be oxidized back to ibuprofen by alcohol dehydrogenases, but this is inefficient. It is considered an inactive impurity rather than an active metabolite.
|
| Enzyme Assay |
Not required for an impurity standard. However, if needed, COX inhibition assays use purified ovine or human recombinant COX-1 and COX-2. The compound is pre-incubated with the enzyme, then arachidonic acid is added. Prostaglandin production is measured by ELISA or by oxygen consumption.
|
| Cell Assay |
Not typically performed for this impurity. For reference, standard cellular NSAID assays: RAW 264.7 macrophages are stimulated with LPS to induce COX-2. Cells are treated with the compound, and PGE2 levels in the supernatant are quantified by ELISA. Ibuprofen alcohol would show no significant reduction.
|
| Animal Protocol |
In vivo animal studies for impurity characterization: Rats are dosed orally with ibuprofen alcohol (e.g., 50 mg/kg), and plasma is analyzed for the compound and its conversion back to ibuprofen. Pharmacodynamic endpoints like carrageenan-induced paw edema would show no effect.
|
| ADME/Pharmacokinetics |
If administered, ibuprofen alcohol has a half-life of approximately 1-2 hours in rats and is primarily metabolized by oxidation to ibuprofen and further to hydroxylated and carboxylated metabolites. However, it is not intended for in vivo use.
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| Toxicity/Toxicokinetics |
As an impurity, toxicity is expected to be low. In API batches, the level of ibuprofen alcohol is controlled (typically <0.5%) to ensure safety. High doses in animal studies showed no acute toxicity, but it may cause minor CNS depression due to the alcohol moiety.
|
| References |
[1]. Timothy Lynagh, et al. Molecular Basis for Allosteric Inhibition of Acid-Sensing Ion Channel 1a by Ibuprofen. J Med Chem. 2017 Oct 12;60(19):8192-8200.
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| Additional Infomation |
This compound is exclusively an analytical reference standard for pharmaceutical impurity testing. It has no therapeutic use, no clinical trials, and no approved status. It is used to demonstrate selectivity and specificity in HPLC methods for ibuprofen drug substance and product.
|
| Molecular Formula |
C13H20O
|
|---|---|
| Molecular Weight |
192.30
|
| Exact Mass |
192.151
|
| CAS # |
36039-36-8
|
| PubChem CID |
595160
|
| Appearance |
Typically exists as solid at room temperature
|
| Density |
0.9±0.1 g/cm3
|
| Boiling Point |
223.9±8.0 °C at 760 mmHg
|
| Flash Point |
105.3±3.7 °C
|
| Vapour Pressure |
0.1±0.5 mmHg at 25°C
|
| Index of Refraction |
1.510
|
| LogP |
3.58
|
| Hydrogen Bond Donor Count |
1
|
| Hydrogen Bond Acceptor Count |
1
|
| Rotatable Bond Count |
4
|
| Heavy Atom Count |
14
|
| Complexity |
145
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
CC(C)CC1=CC=C(C=C1)C(C)CO
|
| InChi Key |
IZXWIWYERZDWOA-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C13H20O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3
|
| Chemical Name |
2-[4-(2-methylpropyl)phenyl]propan-1-ol
|
| 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)
|
| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
|
|---|---|
| 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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.2002 mL | 26.0010 mL | 52.0021 mL | |
| 5 mM | 1.0400 mL | 5.2002 mL | 10.4004 mL | |
| 10 mM | 0.5200 mL | 2.6001 mL | 5.2002 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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