2-Cyanoethyl 3-oxobutanoate Chemical Properties

Boiling point:

288.2±20.0 °C(Predicted)

Density 

1.123±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Store in freezer, under -20°C

pka

10.04±0.46(Predicted)

InChI

InChI=1S/C7H9NO3/c1-6(9)5-7(10)11-4-2-3-8/h2,4-5H2,1H3

InChIKey

SWJVFAOGXDGTCX-UHFFFAOYSA-N

SMILES

C(OCCC#N)(=O)CC(=O)C

2-Cyanoethyl 3-oxobutanoate Usage And Synthesis

Chemical Properties

Yellow to brown liquid.

Uses

2-Cyanoethyl Acetoacetate is an intermediate in the synthesis of Felodipine-d3 (F232377), a labelled dihydropyridine calcium channel blocker.

Application

2-Cyanoethyl 3-oxobutanoate is a diazepine that has been shown to have cardiac effects. It is used as a drug substance in the synthesis of diazepinone, which is a nitrosable drug and an infarction agent. It has been shown to induce cardiac contractility by binding to the functional site on the beta-1 adrenergic receptor. This compound also acts as an inhibitor of lipase, which may be due to its similarity in structure to the pharmacophore for this enzyme.

2-Cyanoethyl 3-oxobutanoate(65193-87-5)Related Product Information

• Ethyl 3-oxo-4-phenylbutanoate
• Sodium cyanoborohydride
• 2-cyano-N-methyl-N-[(methylamino)carbonyl]acetamide