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| Targets |
4-Fluoro-3-nitrobenzonitrile is a potent inhibitor of tyrosine kinase. It binds to the ATP binding site of the enzyme and prevents it from phosphorylating tyrosine residues on other proteins. The compound's fluorine and nitro groups impart unique electronic properties that influence its biological interactions. As a tyrosine kinase inhibitor, it targets key signaling pathways involved in cell growth and proliferation. The compound is also used as a pharmaceutical intermediate. The mechanism of action of fluorinated nitriles often involves interactions with enzymes and receptors.
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| ln Vitro |
4-Fluoro-3-nitrobenzonitrile: an intermediate in pharmaceuticals. utilized as fine chemical intermediates and for synthesis as well.
In vitro, 4-fluoro-3-nitrobenzonitrile has been shown to be a potent inhibitor of tyrosine kinase. The compound binds to the ATP binding site of the enzyme, preventing phosphorylation of tyrosine residues. It is used as a biochemical reagent and pharmaceutical intermediate in various research applications. The compound's unique electronic properties make it valuable for chemical transformations and biological interactions. Cellular assays typically evaluate its effects on tyrosine kinase activity and downstream signaling pathways. The compound is also used in the synthesis of various heterocyclic structures. |
| ln Vivo |
In vivo data for 4-fluoro-3-nitrobenzonitrile is limited. Animal studies have reported effects such as lowered body weight, increased liver weight, and decreased spleen weight. The compound is classified for research use only and is not intended for human or veterinary applications. As a tyrosine kinase inhibitor, it may have potential therapeutic applications, though specific efficacy data is not available. The compound's primary value lies in its use as a pharmaceutical intermediate and research tool.
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| Enzyme Assay |
In vitro enzyme assays for 4-fluoro-3-nitrobenzonitrile typically evaluate its activity as a tyrosine kinase inhibitor. A standard assay protocol involves incubating the compound with purified tyrosine kinase enzymes in appropriate buffer systems containing ATP and a peptide substrate. The compound is dissolved in DMSO and diluted to working concentrations (typically 0.1 nM to 100 μM). Kinase activity is measured by quantifying phosphorylation of the substrate using radioactive or fluorescence-based methods. IC₅₀ values are calculated from dose-response curves. The compound's binding to the ATP binding site can also be evaluated using competitive binding assays.
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| Cell Assay |
Cellular assays for 4-fluoro-3-nitrobenzonitrile typically evaluate its effects on tyrosine kinase activity and cell signaling. A standard protocol involves culturing appropriate cell lines (e.g., cancer cell lines) in growth medium at 37°C with 5% CO₂. Cells are treated with varying concentrations of the compound (typically 0.1-100 μM) for 24-72 hours. Tyrosine phosphorylation is assessed by Western blot using phospho-tyrosine antibodies. Cell proliferation and viability are evaluated using MTT or SRB assays. IC₅₀ values are calculated from dose-response curves.
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| Animal Protocol |
In vivo animal studies for 4-fluoro-3-nitrobenzonitrile have reported effects such as lowered body weight, increased liver weight, and decreased spleen weight. The compound is classified for research use only and is not intended for human or veterinary applications. Any animal studies would typically be toxicological evaluations rather than efficacy studies. The compound's primary value lies in its use as a pharmaceutical intermediate and research tool. Dosing and administration protocols would depend on the specific research objectives.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for 4-fluoro-3-nitrobenzonitrile is limited, as it is primarily a research reagent and pharmaceutical intermediate. The compound has a molecular weight of approximately 166.11 g/mol. It is stored as a solid at room temperature. As a nitrile and nitroaromatic compound, it may undergo metabolic reduction of the nitro group and hydrolysis of the nitrile. The compound's fluorine substituent may influence its metabolic stability and lipophilicity. Specific ADME data is not available in the public literature.
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| Toxicity/Toxicokinetics |
Toxicological data for 4-fluoro-3-nitrobenzonitrile is limited. Animal studies have reported effects such as lowered body weight, increased liver weight, and decreased spleen weight. The compound 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.
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| Additional Infomation |
4-Fluoro-3-nitrobenzonitrile (CAS 1009-35-4) is a biochemical reagent and pharmaceutical intermediate. It is a potent inhibitor of tyrosine kinase, binding to the ATP binding site of the enzyme. 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 |
C7H3FN2O2
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|---|---|
| Molecular Weight |
166.11
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| Exact Mass |
166.017
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| CAS # |
1009-35-4
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| PubChem CID |
2774654
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| Appearance |
White to light yellow solid powder
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| Density |
1.4±0.1 g/cm3
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| Boiling Point |
277.6±25.0 °C at 760 mmHg
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| Melting Point |
90.5-91.5ºC
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| Flash Point |
121.7±23.2 °C
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| Vapour Pressure |
0.0±0.6 mmHg at 25°C
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| Index of Refraction |
1.553
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| LogP |
0.9
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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 |
12
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| Complexity |
229
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC(=C(C=C1C#N)[N+](=O)[O-])F
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| InChi Key |
LKOWKPGBAZVHOF-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H3FN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
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| Chemical Name |
4-fluoro-3-nitrobenzonitrile
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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 | 6.0201 mL | 30.1005 mL | 60.2011 mL | |
| 5 mM | 1.2040 mL | 6.0201 mL | 12.0402 mL | |
| 10 mM | 0.6020 mL | 3.0101 mL | 6.0201 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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