| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
3-Oxetanone does not have a specific biological target. It is a chemical intermediate used in the synthesis of bioactive compounds. Derivatives of 3-oxetanone include 5-phenylpyridin-2(1H)-one derivatives that function as potent reversible Bruton's tyrosine kinase (BTK) inhibitors with antiarthritic activity. Spirocyclic compounds constructed from 3-oxetanone have anti-glioblastoma properties. The oxetane ring is a valuable pharmacophore that can improve drug properties.
|
|---|---|
| ln Vitro |
3-Oxetanone is a chemical intermediate and does not possess intrinsic in vitro biological activity. Its value lies in its utility for synthesizing biologically active molecules, including BTK inhibitors and anti-glioblastoma compounds. The oxetane ring can replace traditional functionalities in drug molecules, leading to improved pharmacokinetic properties. The compound itself is not directly assayed for biological effects.
|
| ln Vivo |
In vivo data for 3-oxetanone itself are limited as it is a chemical intermediate rather than a drug candidate. Drug candidates synthesized from 3-oxetanone, such as BTK inhibitors and anti-glioblastoma compounds, may be evaluated in animal models for efficacy, pharmacokinetics, and safety. The compound's role in improving pharmacokinetic properties of drug molecules is well recognized.
|
| Enzyme Assay |
3-Oxetanone is not typically used in cell-free enzyme/receptor binding assays. Its role in drug discovery is as a synthetic building block. For compounds synthesized using this intermediate, typical binding assays may be performed. These involve incubating the test compound with purified enzymes or receptors in buffered solutions (e.g., Tris-HCl, pH 7.4) at 25–37°C, with binding affinity measured by SPR, ITC, or fluorescence-based methods.
|
| Cell Assay |
Cell-based assays are not directly performed on 3-oxetanone due to its lack of biological activity. However, drug candidates synthesized from this intermediate may be tested in cellular systems. For BTK inhibitors, cells (e.g., B-cell lines) are cultured in appropriate media, treated with the synthesized compound, and assessed for BTK phosphorylation and downstream signaling. For anti-glioblastoma compounds, glioblastoma cell lines are treated, and cell viability, apoptosis, and proliferation are assessed.
|
| Animal Protocol |
In vivo studies with 3-oxetanone derivatives may involve administration to rodents via oral gavage or intravenous injection. For antiarthritic BTK inhibitors, animal models of arthritis (e.g., collagen-induced arthritis) are used, with monitoring of joint inflammation, paw swelling, and cytokine levels. For anti-glioblastoma compounds, tumor-bearing mice are treated, and tumor growth is monitored. Pharmacokinetic parameters are determined from plasma samples. All procedures follow institutional animal care guidelines.
|
| ADME/Pharmacokinetics |
3-Oxetanone is a synthetic chemical intermediate and is not subject to pharmacokinetic evaluation as a drug. Its physicochemical properties include a molecular weight of 72.063 g/mol and a molecular formula of C3H4O2. The compound is a liquid and should be stored at -20°C. The oxetane ring is a valuable scaffold in medicinal chemistry for improving drug properties such as metabolic stability and membrane permeability.
|
| Toxicity/Toxicokinetics |
The toxicological profile of 3-oxetanone has not been extensively characterized. As a ketone and cyclic ether, it may cause skin, eye, and respiratory tract irritation. Standard laboratory safety precautions should be observed, including the use of personal protective equipment (gloves, goggles, lab coat) and adequate ventilation. Ingestion or inhalation should be avoided. Appropriate first-aid measures should be in place.
|
| Additional Infomation |
Structure in the first source
3-Oxetanone is not a drug but a valuable drug intermediate and building block for medicinal chemistry. It is used to construct spirocyclic compounds with anti-glioblastoma properties. In drug discovery, oxetanes are valued for their ability to replace traditional functionalities in drug molecules, leading to improved pharmacokinetic properties such as increased metabolic stability, reduced lipophilicity, and enhanced aqueous solubility. It is also used in the synthesis of BTK inhibitors with antiarthritic activity. It is not approved for clinical use. |
| Molecular Formula |
C3H4O2
|
|---|---|
| Molecular Weight |
72.06
|
| Exact Mass |
72.021
|
| CAS # |
6704-31-0
|
| PubChem CID |
15024254
|
| Appearance |
Colorless to light yellow liquid
|
| Density |
1.2±0.1 g/cm3
|
| Boiling Point |
139.7±33.0 °C at 760 mmHg
|
| Flash Point |
52.9±18.9 °C
|
| Vapour Pressure |
6.3±0.3 mmHg at 25°C
|
| Index of Refraction |
1.445
|
| LogP |
-1.51
|
| Hydrogen Bond Donor Count |
0
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
5
|
| Complexity |
51.9
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
O1C([H])([H])C(C1([H])[H])=O
|
| InChi Key |
ROADCYAOHVSOLQ-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2
|
| Chemical Name |
oxetan-3-one
|
| HS Tariff Code |
2934.99.9001
|
| 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)
|
| Solubility (In Vitro) |
DMSO: 100 mg/mL (1387.73 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (34.69 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (34.69 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (34.69 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 13.8773 mL | 69.3866 mL | 138.7732 mL | |
| 5 mM | 2.7755 mL | 13.8773 mL | 27.7546 mL | |
| 10 mM | 1.3877 mL | 6.9387 mL | 13.8773 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
