Showing Compound Card for 3,6-Dimethylcarbazole (CDB005815)

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Record Information
Version1.0
Created at2020-04-27 16:59:19 UTC
Updated at2021-01-04 18:49:22 UTC
CannabisDB IDCDB005815
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,6-Dimethylcarbazole
Description3,6-Dimethylcarbazole also known as 3,6-Dimethyl-9H-carbazole is a dimethylated derivative of carbazole in which two mwthyl substituents positioning on C-3 and C-6 of carbazole. 3,6-Dimethylcarbazole belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three-ring system containing a pyrrole ring fused on either side to a benzene ring. Carbazole is a tricyclic aromatic hydrocarbon consisting of two six-membered benzene rings fused on either side of a five-membered nitrogen-containing ring. 3,6-Dimethylcarbazole is one of several structural isomers of dimethyl carbazole wherein two methyl groups are substituted at different positions of carbazole. Dimethylcarbazoles are found in cannabis smoke. 3,6-Dimethyl-carbazole is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC14H13N
Average Molecular Weight195.27
Monoisotopic Molecular Weight195.1048
IUPAC Name3,6-dimethyl-9H-carbazole
Traditional Name3,6-dimethyl-9H-carbazole
CAS Registry Number5599-50-8
SMILES
CC1=CC=C2NC3=C(C=C(C)C=C3)C2=C1
InChI Identifier
InChI=1S/C14H13N/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)15-13/h3-8,15H,1-2H3
InChI KeyHNACKJNPFWWEKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Indole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • 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
logP4.32ALOGPS
logP4.12ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)15.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.55 m³·mol⁻¹ChemAxon
Polarizability23.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3,6-Dimethylcarbazole, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MSNot Available
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 ID527595
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound606965
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available