Showing Compound Card for 4-Methyl-2-vinylpyridine (CDB006136)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Not Available
Record Information
Version1.0
Created at2020-06-15 21:23:18 UTC
Updated at2021-01-22 17:44:17 UTC
CannabisDB IDCDB006136
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-Methyl-2-vinylpyridine
Description4-Methyl-2-vinylpyridine, also known as 4-methyl-2-ethenylpyridine, belongs to the class of organic compound known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-membered aromatic heterocycle consisting of one nitrogen atom and five carbon atoms. 4-Methyl-2-vinylpyridine is a moderately basic compound. 4-Methyl-2-vinylpyridine is one of several isomers of methylvinylpyridine which can substituted by one methyl group and one vinyl group at different positions. Methylvinylpyridines are formed during the combustion of cannabis and can be found in marijuana smoke (Ref: Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H9N
Average Molecular Weight119.17
Monoisotopic Molecular Weight119.0735
IUPAC Name2-ethenyl-4-methylpyridine
Traditional Name2-ethenyl-4-methylpyridine
CAS Registry Number13959-34-7
SMILES
CC1=CC(C=C)=NC=C1
InChI Identifier
InChI=1S/C8H9N/c1-3-8-6-7(2)4-5-9-8/h3-6H,1H2,2H3
InChI KeyWVNIWWGCVMYYJZ-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
logP2.03ALOGPS
logP2.24ChemAxon
logS-0.79ALOGPS
pKa (Strongest Basic)5.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.18 m³·mol⁻¹ChemAxon
Polarizability13.73 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 ID9380803
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11205741
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available