Showing Compound Card for 5-Methylbenzimidazole (CDB005530)

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Record Information
Version1.0
Created at2020-04-27 16:29:47 UTC
Updated at2021-01-04 20:37:45 UTC
CannabisDB IDCDB005530
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Methylbenzimidazole
Description5-Methylbenzimidazole or 5-Methyl-1H-benzimidazole, 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). 5-Methylbenzimidazole is a methylated derivative of Benzimidazole. It is a hydrophobic molecule that is only slightly soluble in water. 5-Methylbenzimidazole exists as a colorless solid. 5-Methylbenzimidazole 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
6-Methyl-1H-benzimidazoleChEBI
5-METHYLBENZIMIDAZOLEChEBI
Chemical FormulaC8H8N2
Average Molecular Weight132.16
Monoisotopic Molecular Weight132.0687
IUPAC Name6-methyl-1H-1,3-benzodiazole
Traditional Name5-methylbenzimidazole
CAS Registry Number614-97-1
SMILES
CC1=CC2=C(C=C1)N=CN2
InChI Identifier
InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)
InChI KeyRWXZXCZBMQPOBF-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
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP1.82ALOGPS
logP1.77ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)12.46ChemAxon
pKa (Strongest Basic)6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.01 m³·mol⁻¹ChemAxon
Polarizability14.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-Methylbenzimidazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kai-2900000000-862b51d2e89aa0fe416dSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-f720fc1e98f0b785e5ca2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-14bf069e7ad93a9c09372017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-2900000000-6c65442d5040c11e8add2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-830fd6f3fa8fdcc6e8a02017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-426147dbcac6850c9bcd2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1900000000-7c5ae8865983b98f630e2017-07-26View 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 IDDB03177
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11979
PDB IDNot Available
ChEBI ID40205
References
General ReferencesNot Available