Showing Compound Card for 1,2-Dihydro-3-isobutyl-1-methylpyrazin-2-one (CDB006051)

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Record Information
Version1.0
Created at2020-04-27 17:24:28 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006051
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2-Dihydro-3-isobutyl-1-methylpyrazin-2-one
Description1-Methyl-3-isobutyl-2(1H)-pyrazinone belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 1-Methyl-3-isobutyl-2(1H)-pyrazinone is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methyl-3-isobutyl-2(1H)-pyrazinone is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H14N2O
Average Molecular Weight166.22
Monoisotopic Molecular Weight166.1106
IUPAC Name1-methyl-3-(2-methylpropyl)-1,2-dihydropyrazin-2-one
Traditional Name1-methyl-3-(2-methylpropyl)pyrazin-2-one
CAS Registry NumberNot Available
SMILES
CC(C)CC1=NC=CN(C)C1=O
InChI Identifier
InChI=1S/C9H14N2O/c1-7(2)6-8-9(12)11(3)5-4-10-8/h4-5,7H,6H2,1-3H3
InChI KeyTZUVQXWVTMFJMV-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.99ALOGPS
logP1.33ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)0.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.74 m³·mol⁻¹ChemAxon
Polarizability18.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4934231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428853
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available