Showing Compound Card for 2-Ethyl-4-methylimidazole (CDB006134)

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Record Information
Version1.0
Created at2020-06-15 21:23:07 UTC
Updated at2021-01-06 19:07:04 UTC
CannabisDB IDCDB006134
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethyl-4-methylimidazole
Description2-Ethyl-4-methylimidazole belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. 2-Ethyl-4-methylimidazole is a very strong basic compound (based on its pKa). 2-Ethyl-4-methylimidazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H10N2
Average Molecular Weight110.16
Monoisotopic Molecular Weight110.0844
IUPAC Name2-ethyl-4-methyl-1H-imidazole
Traditional Name2-ethyl-4-methyl-1H-imidazole
CAS Registry Number65992-40-7
SMILES
CCC1=NC(C)=CN1
InChI Identifier
InChI=1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)
InChI KeyULKLGIFJWFIQFF-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
logP1.45ALOGPS
logP0.81ChemAxon
logS0.22ALOGPS
pKa (Strongest Acidic)15.17ChemAxon
pKa (Strongest Basic)7.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity32.67 m³·mol⁻¹ChemAxon
Polarizability12.93 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-4-methylimidazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MSNot Available
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
External LinksNot Available
References
General ReferencesNot Available