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| Targets |
3,3-Difluoroazetidine hydrochloride is reported to be an inhibitor of tyrosine kinase, an enzyme involved in the signaling pathway for growth and division of cells. By inhibiting tyrosine kinase activity, the compound may interfere with cell proliferation signals, making it a potential cancer therapeutic agent. The difluoroazetidine scaffold is a valuable pharmacophore in medicinal chemistry for improving drug properties such as metabolic stability and membrane permeability. The specific kinase targets have not been fully characterized.
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| ln Vitro |
In vitro, 3,3-difluoroazetidine hydrochloride has been reported as a potential cancer drug with tyrosine kinase inhibitory activity. As a fluorescent compound, it may be useful for imaging applications. It is also used in the synthesis of dihydropyrimidine compounds with antiviral activity. Detailed in vitro potency data against specific cancer cell lines or kinases are not readily available in the public domain. The compound's primary value is as a building block for drug discovery.
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| ln Vivo |
In vivo data for 3,3-difluoroazetidine hydrochloride are limited as it is primarily a chemical intermediate and research reagent. While it has been mentioned as a potential cancer drug, detailed animal studies evaluating its in vivo efficacy, pharmacokinetics, and safety have not been published in the available literature. The compound's applications in vivo are likely limited to its use as a synthetic intermediate for drug candidates.
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| Enzyme Assay |
Cell-free enzyme assays for 3,3-difluoroazetidine hydrochloride would typically involve testing its inhibitory activity against purified tyrosine kinases. Assays are performed in buffer systems (e.g., Tris-HCl, pH 7.4, containing ATP and Mg²⁺) with a peptide substrate. Kinase activity is measured by detecting phosphorylated substrate using radioactive (³²P-ATP) or fluorescence-based methods. Inhibitory potency (IC50) is determined from dose-response curves. Controls include enzyme alone and vehicle controls.
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| Cell Assay |
For cell-based studies, 3,3-difluoroazetidine hydrochloride and its derivatives are tested in cancer cell lines (e.g., A549, HeLa, or MCF-7) cultured in DMEM or RPMI-1640 with 10% FBS. Cells are treated with varying concentrations of the test compound for 24–72 hours. Cell viability is assessed by MTT or CCK-8 assays. Apoptosis is evaluated by flow cytometry (Annexin V/PI staining). Tyrosine kinase inhibition is confirmed by western blotting for phosphorylated downstream targets. Vehicle controls (DMSO) are included.
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| Animal Protocol |
In vivo studies with 3,3-difluoroazetidine hydrochloride derivatives may involve administration to tumor-bearing mice via oral gavage or intraperitoneal injection. Tumor growth inhibition, survival, body weight, and hematological parameters are monitored. Pharmacokinetic parameters (Cmax, AUC, half-life) are determined from plasma samples. Tissue distribution and toxicity are assessed by histopathology. All procedures follow institutional animal care guidelines.
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| ADME/Pharmacokinetics |
3,3-Difluoroazetidine hydrochloride is a synthetic chemical compound and is not subject to comprehensive pharmacokinetic evaluation as a drug. Its physicochemical properties include a molecular weight of 129.54 g/mol. The compound is stable under normal storage conditions and is available in high purity (≥97%). The difluoroazetidine ring is a valuable scaffold in medicinal chemistry, often used to improve metabolic stability and modulate physicochemical properties of drug candidates.
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| Toxicity/Toxicokinetics |
The toxicological profile of 3,3-difluoroazetidine hydrochloride has not been extensively characterized. Standard laboratory safety precautions should be observed when handling this compound, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. It may cause skin, eye, and respiratory tract irritation. Ingestion or inhalation should be avoided. Appropriate first-aid measures should be in place.
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| Additional Infomation |
3,3-Difluoroazetidine hydrochloride is not a drug but a valuable chemical intermediate and research reagent. It is used in the preparation of dihydropyrimidine compounds as antiviral agents. The compound has been described as a potential cancer drug and tyrosine kinase inhibitor. Its difluoroazetidine scaffold is a valuable pharmacophore in medicinal chemistry, often incorporated into drug candidates to improve metabolic stability and membrane permeability. It is also used as a fluorescent compound for imaging applications. It is not approved for clinical use.
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| Molecular Formula |
C3H6CLF2N
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|---|---|
| Molecular Weight |
129.54
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| Exact Mass |
129.015
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| CAS # |
288315-03-7
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| PubChem CID |
2758247
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| Appearance |
White to off-white solid powder
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| Melting Point |
138-143 °C
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| LogP |
1.355
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
7
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| Complexity |
55.8
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| Defined Atom Stereocenter Count |
0
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| SMILES |
Cl.FC1(CNC1)F
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| InChi Key |
CDBAEFXTCRKJPZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C3H5F2N.ClH/c4-3(5)1-6-2-3;/h6H,1-2H2;1H
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| Chemical Name |
3,3-difluoroazetidine;hydrochloride
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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, 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) |
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 | 7.7196 mL | 38.5981 mL | 77.1962 mL | |
| 5 mM | 1.5439 mL | 7.7196 mL | 15.4392 mL | |
| 10 mM | 0.7720 mL | 3.8598 mL | 7.7196 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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