Showing Compound Card for 1,9-dimethyl-beta-carboline (CDB006061)

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Record Information
Version1.0
Created at2020-04-27 17:25:28 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006061
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,9-dimethyl-beta-carboline
Description1,9-Dimethyl-beta-carboline also known as N9-methylharman, belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. N9-Methylharman is a very strong basic compound (based on its pKa). N9-Methylharman 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 FormulaC13H12N2
Average Molecular Weight196.25
Monoisotopic Molecular Weight196.1
IUPAC Name1,9-dimethyl-9H-pyrido[3,4-b]indole
Traditional Name1,9-dimethyl-betacarboline
CAS Registry NumberNot Available
SMILES
CN1C2=CC=CC=C2C2=CC=NC(C)=C12
InChI Identifier
InChI=1S/C13H12N2/c1-9-13-11(7-8-14-9)10-5-3-4-6-12(10)15(13)2/h3-8H,1-2H3
InChI KeyLQSZHLJVECITAY-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
logP3.17ALOGPS
logP2.23ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)5.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.8 m³·mol⁻¹ChemAxon
Polarizability22.21 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID8595644
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10420214
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available