Ethyl 3-coumarincarboxylate is a coumarin analogue. Ethyl 3-coumarincarboxylate could be utilized as a pseudo-template to prepare molecularly imprinted polymers (MIPs) with relatively specific recognition ability for aflatoxins.

Physicochemical Properties

Molecular Formula	C12H10O4
Molecular Weight	218.21
Exact Mass	218.057
CAS #	1846-76-0
PubChem CID	15800
Appearance	White to off-white solid powder
Density	1.3±0.1 g/cm3
Boiling Point	378.0±30.0 °C at 760 mmHg
Melting Point	92-94 °C(lit.)
Flash Point	195.6±23.0 °C
Vapour Pressure	0.0±0.9 mmHg at 25°C
Index of Refraction	1.568
LogP	1.91
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	16
Complexity	332
Defined Atom Stereocenter Count	0
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
InChi Key	XKHPEMKBJGUYCM-UHFFFAOYSA-N
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
Chemical Name	ethyl 2-oxochromene-3-carboxylate
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: 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)

Biological Activity

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.

Solubility Data

Solubility (In Vitro)

DMSO: 25 mg/mL (114.57 mM)

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. 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. 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 corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

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.