%3dC(%5bH%5d)C2%3dC(C%3d1%5bH%5d)C(N(%5bH%5d)C(N2%5bH%5d)%3dO)%3dO)
| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
Quinazoline-2,4-dione derivatives are known to interact with various biological targets including kinases, enzymes, and receptors. The carbonyl groups can participate in hydrogen bonding with target proteins. The chloro substituent provides a site for further functionalization. This scaffold is a privileged structure in medicinal chemistry for developing kinase inhibitors and other therapeutics.
|
|---|---|
| ln Vitro |
In vitro studies have demonstrated that quinazoline-2,4-dione derivatives exhibit significant biological activities including anticancer, antimicrobial, and anti-inflammatory properties. The 6-chloro substituent may enhance binding affinity to certain targets. Derivatives of this compound have been evaluated for antiproliferative activity against various cancer cell lines.
|
| ln Vivo |
In vivo activity data are limited as this compound is primarily a synthetic intermediate. However, quinazoline-based drugs have been developed for cancer therapy. The compound's role is to enable the synthesis of diverse quinazoline derivatives for biological evaluation and optimization in drug discovery programs.
|
| Enzyme Assay |
For enzyme inhibition assays, the compound is used as a starting material for synthesizing test compounds through derivatization at the chloro position or modification of the dione core. Synthesized derivatives are evaluated by incubating the target enzyme with varying concentrations (0.1-100 µM) at 25-37°C for 30-60 minutes. Enzyme activity is measured using appropriate detection methods. IC₅₀ values are calculated from dose-response curves.
|
| Cell Assay |
For cell-based studies, cancer cell lines are cultured in DMEM or RPMI-1640 with 10% FBS at 37°C in 5% CO₂. Cells are seeded in 96-well plates and treated with synthesized derivatives at 0.1-100 µM for 48-72 hours. Cell viability is assessed using MTT or CellTiter-Glo assays. Apoptosis and cell cycle effects are analyzed by flow cytometry.
|
| Animal Protocol |
For in vivo studies, derivatives are formulated in suitable vehicles and administered orally or intraperitoneally to tumor-bearing mice at 10-100 mg/kg. Tumor volume is measured every 2-3 days. Body weight and clinical signs are monitored. Pharmacokinetic studies determine compound exposure and half-life. Tumor tissues are collected for histopathological and biomarker analysis.
|
| ADME/Pharmacokinetics |
6-Chloroquinazoline-2,4(1H,3H)-dione has a molecular weight of approximately 196.59 g/mol. The compound is typically stored as a solid at room temperature. It is soluble in organic solvents such as DMSO. The dione core can exist in tautomeric forms. Metabolism may occur via hydroxylation and conjugation.
|
| Toxicity/Toxicokinetics |
Acute toxicity data are limited. Based on its structural class, quinazoline derivatives may cause skin, eye, and respiratory irritation. Standard laboratory safety practices should be followed. The compound should be stored in a cool, dry place away from light and moisture. Long-term toxicity and carcinogenicity studies have not been reported.
|
| Additional Infomation |
This compound is a valuable intermediate for synthesizing quinazoline-based pharmaceuticals. Quinazoline-2,4-dione derivatives are important in medicinal chemistry for developing kinase inhibitors and other therapeutics. It is a research chemical and is not an FDA-approved drug.
|
| Molecular Formula |
C8H5CLN2O2
|
|---|---|
| Molecular Weight |
196.5905
|
| Exact Mass |
196.004
|
| CAS # |
1640-60-4
|
| PubChem CID |
303998
|
| Appearance |
Typically exists as solids at room temperature
|
| Density |
1.5±0.1 g/cm3
|
| Boiling Point |
517ºC at 760 mmHg
|
| Melting Point |
360℃ (acetic acid )
|
| Flash Point |
266.5ºC
|
| Vapour Pressure |
2.62E-11mmHg at 25°C
|
| Index of Refraction |
1.601
|
| LogP |
1.14
|
| Hydrogen Bond Donor Count |
2
|
| Hydrogen Bond Acceptor Count |
2
|
| Rotatable Bond Count |
0
|
| Heavy Atom Count |
13
|
| Complexity |
257
|
| Defined Atom Stereocenter Count |
0
|
| SMILES |
ClC1C([H])=C([H])C2=C(C=1[H])C(N([H])C(N2[H])=O)=O
|
| InChi Key |
IGWJEWGQUFOVDP-UHFFFAOYSA-N
|
| InChi Code |
InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
|
| Chemical Name |
6-chloro-1H-quinazoline-2,4-dione
|
| HS Tariff Code |
2934.99.9140
|
| 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)
|
| 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
|
|---|---|
| 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 | 5.0867 mL | 25.4336 mL | 50.8673 mL | |
| 5 mM | 1.0173 mL | 5.0867 mL | 10.1735 mL | |
| 10 mM | 0.5087 mL | 2.5434 mL | 5.0867 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
