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| Other Sizes |
| Targets |
4-Pyridin-2-yl-benzaldehyde is a reactive metabolite of atazanavir, an HIV protease inhibitor. As a pharmaceutical analytical impurity, it is used in the quality control of atazanavir and for analytical method development. The compound itself does not have a defined pharmacological target but serves as a reference standard and impurity marker in pharmaceutical analysis.
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| ln Vitro |
4-(2-Pyridyl)benzaldehyde is employed as Atazanavir's active metabolite.
In vitro, 4-pyridin-2-yl-benzaldehyde is primarily used as a biochemical reagent and pharmaceutical analytical impurity. It is employed as a reference standard for the identification and quantification of atazanavir impurities in drug substance and drug product testing. The compound is used in analytical method development, method validation, and quality control applications for atazanavir. It is also utilized as a biomaterial for life science related research. |
| ln Vivo |
In vivo data for 4-pyridin-2-yl-benzaldehyde as a therapeutic agent are not available, as the compound is a pharmaceutical impurity and metabolite rather than a drug substance. As a reactive metabolite of atazanavir, it may be formed in vivo during drug metabolism, but it is not administered as a therapeutic agent. The compound's in vivo relevance is primarily in the context of drug metabolism and impurity profiling studies.
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| Enzyme Assay |
For in vitro analytical assays, 4-pyridin-2-yl-benzaldehyde is used as a reference standard in HPLC or LC-MS methods for the determination of atazanavir impurities. Standard protocols involve dissolving the compound in appropriate solvents (e.g., DMSO, methanol) and preparing calibration standards at various concentrations. The compound is also used in forced degradation studies to identify degradation products of atazanavir. It is not typically evaluated in enzyme or receptor binding assays.
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| Cell Assay |
For in vitro cell-based experiments, 4-pyridin-2-yl-benzaldehyde is not typically used directly in cell culture. It is a pharmaceutical analytical impurity and reference standard used for quality control purposes. The compound may be used in the synthesis of other compounds that are subsequently tested in cell-based assays, but it is not added directly to cell cultures as a test compound.
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| Animal Protocol |
In vivo animal studies for 4-pyridin-2-yl-benzaldehyde are not applicable, as the compound is a pharmaceutical impurity and reference standard. No animal studies have been conducted for this compound as a therapeutic agent, and it is not intended for diagnostic or therapeutic use in animals or humans. The compound may be used in pharmacokinetic studies of atazanavir as a metabolite marker.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 4-pyridin-2-yl-benzaldehyde are not available, as the compound is not a drug and is not administered to living organisms. The compound has a molecular weight of 183.21 g/mol, a LogP of 1.94, and a TPSA of 29.96 Ų. It is soluble in DMSO (100 mg/mL). As a metabolite of atazanavir, its pharmacokinetics would be related to the parent drug.
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| Toxicity/Toxicokinetics |
4-Pyridin-2-yl-benzaldehyde is a research chemical and should be handled with appropriate laboratory safety precautions. As an aromatic aldehyde, it may cause skin and eye irritation. The compound should be stored as a powder at -20°C for up to 3 years or in solvent at -80°C for up to 6 months. Specific LD₅₀ values, acute toxicity classifications, and chronic toxicity data are not available in the public literature.
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| Additional Infomation |
Structure in the first source
4-Pyridin-2-yl-benzaldehyde (CAS 127406-56-8) is primarily a pharmaceutical analytical impurity and reference standard, not an FDA-approved pharmaceutical drug. It is known as Atazanavir EP Impurity B and is a reactive metabolite of the HIV protease inhibitor atazanavir. The compound is used in analytical method development, method validation, and quality control applications for atazanavir. No clinical trials or approved indications exist for this compound. |
| Molecular Formula |
C12H9NO
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|---|---|
| Molecular Weight |
183.21
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| Exact Mass |
183.068
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| CAS # |
127406-56-8
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| PubChem CID |
1515240
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.1±0.1 g/cm3
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| Boiling Point |
340.4±25.0 °C at 760 mmHg
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| Melting Point |
50-52 °C(lit.)
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| Flash Point |
167.6±30.6 °C
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| Vapour Pressure |
0.0±0.7 mmHg at 25°C
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| Index of Refraction |
1.615
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| LogP |
1.94
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
2
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| Heavy Atom Count |
14
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| Complexity |
185
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC=NC(=C1)C2=CC=C(C=C2)C=O
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| InChi Key |
NMLYGLCBSFKJFI-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H9NO/c14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12/h1-9H
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| Chemical Name |
4-pyridin-2-ylbenzaldehyde
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 Vitro) |
DMSO: 100 mg/mL (545.82 mM)
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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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.4582 mL | 27.2911 mL | 54.5822 mL | |
| 5 mM | 1.0916 mL | 5.4582 mL | 10.9164 mL | |
| 10 mM | 0.5458 mL | 2.7291 mL | 5.4582 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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