Showing Compound Card for 2,4,5-Trimethyl-imidazole (CDB005412)

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Record Information
Version1.0
Created at2020-04-27 16:18:00 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005412
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,4,5-Trimethyl-imidazole
Description2,4,5-Trimethyl-1H-imidazole, also known as 2,4,5-tmi, belongs to the class of organic compounds known as 2,4,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 2, 4, and 5. 2,4,5-Trimethyl-1H-imidazole is a strong basic compound. 2,4,5-Trimethylimidazole is a propylated derivative of imidazole. Imidazole is a white or colourless solid that is soluble in water. 2,4,5-Trimethyl-imidazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,4,5-TMIMeSH
2,4,5-TrimethylimidazoleMeSH
Chemical FormulaC6H10N2
Average Molecular Weight110.16
Monoisotopic Molecular Weight110.0844
IUPAC Name2,4,5-trimethyl-1H-imidazole
Traditional Name2,4,5-trimethyl-1H-imidazole
CAS Registry Number822-90-2
SMILES
CC1=NC(C)=C(C)N1
InChI Identifier
InChI=1S/C6H10N2/c1-4-5(2)8-6(3)7-4/h1-3H3,(H,7,8)
InChI KeyPTBPTNCGZUOCBK-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
logP1.22ALOGPS
logP0.31ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)15.48ChemAxon
pKa (Strongest Basic)7.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.19 m³·mol⁻¹ChemAxon
Polarizability13.04 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-MS2,4,5-Trimethyl-imidazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View 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 ID63168
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69976
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available