Showing Compound Card for 2-Ethyl-3,4-dimethylpyridine (CDB006131)

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Record Information
Version1.0
Created at2020-06-15 21:22:51 UTC
Updated at2021-01-06 19:07:04 UTC
CannabisDB IDCDB006131
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethyl-3,4-dimethylpyridine
Description2-Ethyl-3,4-dimethylpyridine belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. Pyridine is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-Ethyl-3,4-dimethylpyridine is a very strong basic compound (based on its pKa). 2-Ethyl-3,4-dimethylpyridine 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 FormulaC9H13N
Average Molecular Weight135.21
Monoisotopic Molecular Weight135.1048
IUPAC Name2-ethyl-3,4-dimethylpyridine
Traditional Name2-ethyl-3,4-dimethylpyridine
CAS Registry Number5258-15-1
SMILES
CCC1=NC=CC(C)=C1C
InChI Identifier
InChI=1S/C9H13N/c1-4-9-8(3)7(2)5-6-10-9/h5-6H,4H2,1-3H3
InChI KeyRDOWRVTXAPIIKV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.67ALOGPS
logP2.61ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)6.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.2 m³·mol⁻¹ChemAxon
Polarizability16.29 ųChemAxon
Number of Rings1ChemAxon
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 ID13815451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12790103
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available