General
Preferred name
Methyl acetoacetate
Synonyms
Methyl acetylacetate ()
Acetoacetate methyl ester ()
Methyl 3-oxobutanoate ()
MAA, Acetoacetate methyl ester, Methyl 3-oxobutanoate, Methyl 3-oxobutyrate, Methyl acetoacetate, Methyl acetylacetate ()
P&D ID
PD144393
CAS
105-45-3
Tags
available
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Methyl acetylacetate is a chemical reagent used in the synthesis of pharmaceuticals for the synthesis of ¦Á-substituted acetoacetate and cyclic compounds such as pyrazole, pyrimidine, and coumarin derivatives. Methyl acetoacetate can be used in the study of inflammatory diseases[1][2][3].
PRICE 29
DESCRIPTION Methyl acetylacetate (Methyl acetoacetate) has been identified in the urine of patients with an inherited deficiency of propionyl-CoA carboxylase, and after isoleucine loading in the diagnosis of 2-methylacetoacetyl-CoA thiolase deficiency.
Compound Sets
2
MedChem Express Bioactive Compound Library
HY-Y1298
Selleckchem Bioactive Compound Library
methyl-acetoacetate
External IDs
23
Properties
(calculated by RDKit )
Molecular Weight
116.05
Hydrogen Bond Acceptors
3
Hydrogen Bond Donors
0
Rotatable Bonds
2
Ring Count
0
Aromatic Ring Count
0
cLogP
0.14
TPSA
43.37
Fraction CSP3
0.6
Chiral centers
0.0
Largest ring
0.0
QED
0.38
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
Endogenous Metabolite
Pathway
Metabolic Enzyme/Protease
Source data