Showing Compound Card for 1-Methylimidazole (CDB005454)

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Record Information
Version1.0
Created at2020-04-27 16:22:12 UTC
Updated at2021-01-04 20:37:44 UTC
CannabisDB IDCDB005454
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Methylimidazole
Description1-Methyl-1H-imidazole, a methylated derivative of imidazole, is one of several isomeric derivatives of imidazole that contain a methyl substituent. It belongs to the class of organic compounds known as N-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Imidazole is a white or colourless solid that is soluble in water.1-Methyl-1H-imidazole is a strong basic compound. 1-Methylimidazole is a constituent of marijuana smoke ( Ref:DOI ). 1-Methylimidazole is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-MethylimidazoleChEBI
N-MethylimidazoleChEBI
1-Methylimidazolium ethanoateMeSH
1-Methylimidazolium hydrogen sulfateMeSH
Chemical FormulaC4H6N2
Average Molecular Weight82.11
Monoisotopic Molecular Weight82.0531
IUPAC Name1-methyl-1H-imidazole
Traditional Name1-methylimidazole
CAS Registry Number120418-32-8
SMILES
CN1C=CN=C1
InChI Identifier
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
InChI KeyMCTWTZJPVLRJOU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP-0.18ALOGPS
logP0.078ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)6.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.91 m³·mol⁻¹ChemAxon
Polarizability8.59 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-MS1-Methylimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-a5c9c44c46cd66e2c89dSpectrum
Predicted GC-MS1-Methylimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QqQ 20V, positivesplash10-001l-9000000000-1c9f7f1d638c4d666bbb2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QqQ 30V, positivesplash10-00kf-9000000000-912b3ebd7c3cc25d82982020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-26825e89cd30afb291d42021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kal-9000000000-fe7f1881b9a47298016a2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfr-9000000000-ce6a5b65252615746c5e2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-5fba3d16c726bdbb206a2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-5fba3d16c726bdbb206a2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-5fba3d16c726bdbb206a2021-10-12View Spectrum
NMRNot Available
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 ID1348
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID113454
References
General ReferencesNot Available