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| Other Sizes |
| Targets |
The molecular targets of Ethyl 3-coumarincarboxylate include alpha-glucosidase, which it inhibits. It also acts as an antioxidant by scavenging DPPH radicals. It has been shown to have potent inhibitory activity against the growth of cancer cells. As a coumarin derivative, it may interact with various enzymes and receptors. Its specific mechanism of action against cancer cells remains unclear.
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| ln Vitro |
In vitro, Ethyl 3-coumarincarboxylate exhibits antioxidant activity, demonstrated by its DPPH radical scavenging activity at 25 µg/mL. It inhibits rat intestinal alpha-glucosidase at 100 µg/mL. It has been shown to have potent inhibitory activity against the growth of cancer cells. It also has cationic surfactant properties. These in vitro activities support its potential for various research applications.
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| ln Vivo |
Specific in vivo activity data for Ethyl 3-coumarincarboxylate are not available in the consulted sources. Its in vitro antioxidant, alpha-glucosidase inhibitory, and anticancer activities suggest potential in vivo efficacy in models of oxidative stress, diabetes, and cancer. However, no specific in vivo studies have been reported. Further research is needed to evaluate its pharmacokinetics and efficacy.
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| Enzyme Assay |
Typical in vitro assays for Ethyl 3-coumarincarboxylate include DPPH radical scavenging assays, where the compound is incubated with DPPH radical solution and absorbance is measured at 517 nm. Alpha-glucosidase inhibition assays are performed by incubating the enzyme with p-nitrophenyl-α-D-glucopyranoside substrate and various concentrations of the compound at 37°C for 15-30 minutes, and absorbance is measured at 405 nm. Cytotoxicity assays are performed using cancer cell lines treated with the compound for 48-72 hours, and cell viability is assessed by MTT assay.
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| Cell Assay |
Cellular assays for Ethyl 3-coumarincarboxylate typically involve treating cancer cell lines or intestinal epithelial cells with the compound at concentrations ranging from 1-100 µM for 24-72 hours. Cell viability is assessed by MTT assay. Alpha-glucosidase activity is measured in cell lysates. Antioxidant activity is assessed by measuring ROS levels using fluorescent probes. These cell-based systems allow for detailed analysis of the compound's mechanism of action.
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| Animal Protocol |
In vivo animal experiments for Ethyl 3-coumarincarboxylate are not detailed in the available literature. For anticancer studies, typical animal models include xenograft mouse models. For diabetes studies, carbohydrate-loaded rat models are used. For antioxidant studies, models of oxidative stress are used. However, such studies have not been reported for this specific compound.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for Ethyl 3-coumarincarboxylate are limited. As a small, lipophilic coumarin derivative with a molecular weight of 218.21 g/mol, it would be expected to have good oral bioavailability. Coumarins are typically metabolized by cytochrome P450 enzymes. However, detailed ADME parameters are not available in the consulted sources.
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| Toxicity/Toxicokinetics |
Toxicological data for Ethyl 3-coumarincarboxylate are limited. As a coumarin derivative, it may have hepatotoxic potential at high doses. However, comprehensive toxicological studies have not been reported. Standard laboratory safety precautions should be followed when handling the compound.
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| References |
[1]. Wu C, et al. Solid-phase extraction of aflatoxins using a nanosorbent consisting of a magnetized nanoporous carbon core coated with a molecularly imprinted polymer. Mikrochim Acta. 2018 Oct 25;185(11):515.
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| Additional Infomation |
Ethyl 3-coumarincarboxylate is a coumarin derivative with antioxidant (DPPH scavenging at 25 µg/mL), alpha-glucosidase inhibitory (at 100 µg/mL), and anticancer activities. It is used as a pseudo-template for molecularly imprinted polymers for aflatoxin recognition. It is a research compound for studying oxidative stress, diabetes, cancer, and analytical chemistry. It is not approved for any clinical indication.
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| Molecular Formula |
C12H10O4
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|---|---|
| Molecular Weight |
218.21
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| Exact Mass |
218.057
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| CAS # |
1846-76-0
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| PubChem CID |
15800
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
378.0±30.0 °C at 760 mmHg
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| Melting Point |
92-94 °C(lit.)
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| Flash Point |
195.6±23.0 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.568
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| LogP |
1.91
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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 |
3
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| Heavy Atom Count |
16
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| Complexity |
332
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O1C(C(C(=O)OC([H])([H])C([H])([H])[H])=C([H])C2=C([H])C([H])=C([H])C([H])=C12)=O
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| InChi Key |
XKHPEMKBJGUYCM-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C12H10O4/c1-2-15-11(13)9-7-8-5-3-4-6-10(8)16-12(9)14/h3-7H,2H2,1H3
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| Chemical Name |
ethyl 2-oxochromene-3-carboxylate
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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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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) |
DMSO: 25 mg/mL (114.57 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.46 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 (11.46 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 (11.46 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 | 4.5827 mL | 22.9137 mL | 45.8274 mL | |
| 5 mM | 0.9165 mL | 4.5827 mL | 9.1655 mL | |
| 10 mM | 0.4583 mL | 2.2914 mL | 4.5827 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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