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| Targets |
3,5-Difluoropicolinonitrile is a synthetic intermediate and building block used in medicinal chemistry and materials science. As a building block, it does not have specific biological receptors as its primary targets. The difluorinated pyridine scaffold is a privileged structure in drug discovery, and the compound's nitrile and fluorine substituents provide handles for diverse chemical transformations. The nitrile group can be hydrolyzed to carboxylic acid, reduced to amine, or used in cyclization reactions. The fluorine atoms enhance metabolic stability and influence the compound's electronic properties. Derivatives synthesized from this building block may interact with various biological targets.
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| ln Vitro |
In vitro, 3,5-difluoropicolinonitrile is used as a biochemical reagent and organic compound for biomedical research. It is a strategic building block in medicinal chemistry and materials science. Cellular assays are typically performed on the final compounds synthesized from this building block rather than on the building block itself. The compound's difluorinated pyridine scaffold allows for various chemical transformations, making it valuable for drug discovery, agrochemical development, and materials science. The compound's reactivity and electronic properties make it useful for synthesizing diverse bioactive molecules.
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| ln Vivo |
In vivo data for 3,5-difluoropicolinonitrile is limited, as it is primarily a research reagent and synthetic intermediate. The compound is classified for research use only and is not intended for human or veterinary therapeutic applications. However, pharmaceuticals synthesized using this building block may have various biological activities. The compound's primary value lies in its use as a synthetic intermediate for preparing bioactive molecules and functional materials. Specific in vivo data for the parent compound is not available in the public literature. The compound is not a therapeutic agent itself.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for 3,5-difluoropicolinonitrile are not typically performed, as it is primarily a synthetic intermediate. The compound is used as a building block in organic synthesis to prepare various pharmaceutical and agrochemical compounds. A typical assay involves using the compound in chemical reactions, including nucleophilic aromatic substitution, nitrile hydrolysis, and cross-coupling reactions. The compound is dissolved in organic solvents such as DMSO or THF. The resulting products can be evaluated for biological activity. Enzyme inhibition or receptor binding assays can be performed on the final synthesized compounds. IC₅₀ or binding affinity values are calculated from dose-response curves.
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| Cell Assay |
Cellular assays for 3,5-difluoropicolinonitrile are not standard, as the compound is primarily a synthetic intermediate. The compound is used in the preparation of various bioactive molecules. A typical protocol for evaluating the biological activity of synthesized compounds involves culturing appropriate cell lines in growth medium at 37°C with 5% CO₂. Cells are treated with synthesized compounds at varying concentrations for 24-72 hours. Cell viability, proliferation, or specific signaling readouts are assessed. IC₅₀ or EC₅₀ values are calculated from dose-response curves. The compound itself is not typically tested in cellular assays.
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| Animal Protocol |
In vivo animal studies for 3,5-difluoropicolinonitrile are not standard, as it is a synthetic intermediate rather than a therapeutic candidate. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be conducted on the final pharmaceuticals or agrochemicals synthesized using this building block. These studies would evaluate efficacy, pharmacokinetics, and safety in appropriate animal models. The compound's primary value lies in its use as a synthetic intermediate for preparing various bioactive compounds.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 3,5-difluoropicolinonitrile is limited, as it is primarily a research reagent. The compound has a molecular weight of 140.09 g/mol and a molecular formula of C₆H₂F₂N₂. It is a solid at room temperature. It has a purity of >98.0%. As a difluorinated nitrile, it may undergo metabolic hydrolysis of the nitrile group and dehalogenation. The fluorine atoms enhance metabolic stability. Specific ADME data is not available. The compound is stored in a dry, cool place.
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| Toxicity/Toxicokinetics |
3,5-Difluoropicolinonitrile is classified for research use only and is not intended for human or veterinary applications. Standard safety precautions include handling with appropriate personal protective equipment (gloves, lab coat, safety goggles) in a well-ventilated area. The compound should be stored in a dry, cool place away from incompatible materials. Acute toxicity data is not readily available in the public literature. As with all research chemicals, appropriate laboratory safety practices should be followed. No specific LD₅₀ values or detailed toxicological profiles are available in the public domain.
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| Additional Infomation |
3,5-Difluoropicolinonitrile (3,5-Difluoropyridine-2-carbonitrile, 2-Cyano-3,5-difluoropyridine, CAS 298709-29-2) is a biochemical reagent with the molecular formula C₆H₂F₂N₂. It is a difluorinated pyridine derivative used as a strategic building block in medicinal chemistry and materials science. The compound is classified as a research-use-only compound not intended for diagnostic or therapeutic purposes. It is available from multiple commercial suppliers in various pack sizes. No clinical trials or approved drug status exist for this compound as it is not a therapeutic agent. Its applications are limited to research and chemical synthesis.
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| Molecular Formula |
C6H2F2N2
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|---|---|
| Molecular Weight |
140.09
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| Exact Mass |
140.018
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| CAS # |
298709-29-2
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| PubChem CID |
2783253
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| Appearance |
White to off-white solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
187.8±35.0 °C at 760 mmHg
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| Melting Point |
32-34°C
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| Flash Point |
67.4±25.9 °C
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| Vapour Pressure |
0.6±0.4 mmHg at 25°C
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| Index of Refraction |
1.483
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| LogP |
0.42
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
4
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
10
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| Complexity |
162
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=C(F)C(=NC=C1F)C#N
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| InChi Key |
WLBIFECTHKFYKV-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H2F2N2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H
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| Chemical Name |
3,5-difluoropyridine-2-carbonitrile
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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 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
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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 | 7.1383 mL | 35.6913 mL | 71.3827 mL | |
| 5 mM | 1.4277 mL | 7.1383 mL | 14.2765 mL | |
| 10 mM | 0.7138 mL | 3.5691 mL | 7.1383 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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