Showing Compound Card for 1,5-Dimethyl benzimidazone (CDB006054)

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Record Information
Version1.0
Created at2020-04-27 17:24:46 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006054
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,5-Dimethyl benzimidazone
Description1,5-Dimethyl-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 membered ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 1,5-Dimethyl-benzimidazole is a very strong basic compound (based on its pKa). 1,5-Dimethyl-benzimidazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H10N2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.0844
IUPAC Name1,5-dimethyl-1H-1,3-benzodiazole
Traditional Name1,5-dimethyl-1,3-benzodiazole
CAS Registry NumberNot Available
SMILES
CN1C=NC2=C1C=CC(C)=C2
InChI Identifier
InChI=1S/C9H10N2/c1-7-3-4-9-8(5-7)10-6-11(9)2/h3-6H,1-2H3
InChI KeyNXXPJYIEZAQGHX-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
logP1.62ALOGPS
logP2ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)6.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.91 m³·mol⁻¹ChemAxon
Polarizability16.53 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 ID14580847
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12921101
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available