β-Lactamase-IN-2 is a β-lactamase (beta-lactamase) inhibitor. For more details, check and find patent WO 2019075084 A1, compound 1. β-Lactamase-IN-2 has antibacterial effects.

Physicochemical Properties

Molecular Formula	C11H9FO3
Molecular Weight	208.185766935349
Exact Mass	208.05
Elemental Analysis	C, 63.46; H, 4.36; F, 9.13; O, 23.05
CAS #	2114651-20-4
PubChem CID	138544542
Appearance	Colorless to light yellow liquid
LogP	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	15
Complexity	244
Defined Atom Stereocenter Count	0
InChi Key	UCYZLXGEGADIQQ-UHFFFAOYSA-N
InChi Code	InChI=1S/C11H9FO3/c1-2-14-11(13)9-8(12)4-3-7-5-6-15-10(7)9/h3-6H,2H2,1H3
Chemical Name	ethyl 6-fluorobenzofuran-7-carboxylate
Synonyms	UUN51204; UUN-51204; UUN 51204;
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
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]. Boronic acid derivatives and synthesis thereof. Patent WO 2019075084.

Solubility Data

Solubility (In Vitro)

DMSO : ~100 mg/mL (~480.33 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (12.01 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 (12.01 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 (12.01 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. Solubility in Formulation 4: 10% DMSO+40% PEG300+5% Tween-80+45% Saline: ≥ 2.5 mg/mL (12.01 mM)  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.8033 mL	24.0165 mL	48.0330 mL
	5 mM	0.9607 mL	4.8033 mL	9.6066 mL
	10 mM	0.4803 mL	2.4017 mL	4.8033 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.