802541-12-4

Basic information

• Product Name: ethyl 2-(3-ethoxy-2-oxocyclohex-3-enyl)-2-oxoacetate
• Synonyms: ethyl 2-(3-ethoxy-2-oxocyclohex-3-enyl)-2-oxoacetate;ethyl 2-(3-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetate;3-Cyclohexene-1-acetic acid, 3-ethoxy-α,2-dioxo-, ethyl ester
• CAS NO: 802541-12-4
• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25244
• Mol File: 802541-12-4.mol
• Article Data: 2

Chemical Properties

• Boiling Point: 389.2±42.0 °C(Predicted)
• Appearance: /
• Density: 1.16±0.1 g/cm3(Predicted)
• PKA: 6.35±0.40(Predicted)
• CAS DataBase Reference: ethyl 2-(3-ethoxy-2-oxocyclohex-3-enyl)-2-oxoacetate(CAS DataBase Reference)
• NIST Chemistry Reference: ethyl 2-(3-ethoxy-2-oxocyclohex-3-enyl)-2-oxoacetate(802541-12-4)
• EPA Substance Registry System: ethyl 2-(3-ethoxy-2-oxocyclohex-3-enyl)-2-oxoacetate(802541-12-4)

Safety Data

• Hazardous Substances Data: 802541-12-4(Hazardous Substances Data)

Usage

General Description

Ethyl 2-(3-ethoxy-2-oxocyclohex-3-enyl)-2-oxoacetate is a chemical compound with the molecular formula C13H16O5. It is a derivative of cyclohexenone and ethyl acetate, and is commonly used in organic synthesis and pharmaceutical research. ethyl 2-(3-ethoxy-2-oxocyclohex-3-enyl)-2-oxoacetate has a cyclic structure with an ethyl group and two ketone functional groups, contributing to its reactivity and potential applications in various chemical reactions. It may also have potential biological activity and pharmacological properties, making it a point of interest for further research and development in the field of medicinal chemistry.

Upstream product

• 95-92-1 oxalic acid diethyl ester 
• 29941-82-0 2-ethoxycyclohex-2-en-1-one 

Downstream Products

• 802541-13-5 ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate 
• 175396-30-2 ethyl 7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate 

Relevant articles and documents

Identification of N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl] amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (PHA-848125), a potent, orally available cyclin dependent kinase inhibitor

The discovery of a novel class of inhibitors of cyclin dependent kinases (CDKs) is described. Starting from compound 1, showing good potency as inhibitor of CDKs but being poorly selective against a panel of serine-threonine and tyrosine kinases, new analogues were synthesized. Enhancement in selectivity, antiproliferative activity against A2780 human ovarian carcinoma cells, and optimization of the physical properties and pharmacokinetic profile led to the identification of highly potent and orally available compounds. Compound 28 (PHA-848125), which in the preclinical xenograft A2780 human ovarian carcinoma model showed good efficacy and was well tolerated upon repeated daily treatments, was identified as a drug candidate for further development. Compound 28 is currently undergoing phase I and phase II clinical trials.