Showing Compound Card for 3-(2-Methylphenyl)pyridine (CDB005577)

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Record Information
Version1.0
Created at2020-04-27 16:34:28 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005577
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-(2-Methylphenyl)pyridine
Description3-(2-Methylphenyl)pyridine, C12H11N, also known as 3-(o-tolyl)pyridine, is a bicyclic heterocyclic aromatic compound. It belongs to the class of organic compound known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 3-(2-Methylphenyl)pyridine is one of several structural isomers of methylphenylpyridine which is substituted by one methyl and one phenyl groups at different positions. 3-(2-Methylphenyl)pyridine is a strongly basic compound. Methylphenylpyridines are found in marijuana smoke ( Ref:DOI ). 3-(2-Methylphenyl)pyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC12H11N
Average Molecular Weight169.23
Monoisotopic Molecular Weight169.0891
IUPAC Name3-(2-methylphenyl)pyridine
Traditional Name3-(2-methylphenyl)pyridine
CAS Registry Number90395-49-6
SMILES
CC1=CC=CC=C1C1=CN=CC=C1
InChI Identifier
InChI=1S/C12H11N/c1-10-5-2-3-7-12(10)11-6-4-8-13-9-11/h2-9H,1H3
InChI KeyRWQQGQLBQBGMTO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 3-phenylpyridine
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • 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
logP2.96ALOGPS
logP2.92ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.08 m³·mol⁻¹ChemAxon
Polarizability19.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
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 ID3346006
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4133191
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available