Showing Compound Card for 1,2-Dimethylbenzimidazole (CDB005555)

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Record Information
Version1.0
Created at2020-04-27 16:32:16 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005555
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2-Dimethylbenzimidazole
Description1,2-Dimethylbenzimidazole, C9H10N2, a dimethylated derivative of benzimidazole, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (a five-member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 1,2-Dimethylbenzimidazole is one of several structural isomers of dimethylbenzimidazole which is substituted by two methyl groups at different positions. Dimethylbenzimidazole is a weakly basic compound. Benzimidazole is a colorless solid. Dimethylbenzimidazoles are found in marijuana smoke ( Ref:DOI ). 1,2-Dimethylbenzimidazole is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H10N2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.0844
IUPAC Name1,2-dimethyl-1H-1,3-benzodiazole
Traditional Name1,2-dimethyl-1,3-benzodiazole
CAS Registry Number2876-08-6
SMILES
CN1C(C)=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C9H10N2/c1-7-10-8-5-3-4-6-9(8)11(7)2/h3-6H,1-2H3
InChI KeyPJQIBTFOXWGAEN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.03ALOGPS
logP1.61ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)6.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.31 m³·mol⁻¹ChemAxon
Polarizability16.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
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 ID276550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound312693
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available