Showing Compound Card for 4-vinylpyridine (CDB005570)

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Record Information
Version1.0
Created at2020-04-27 16:33:45 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005570
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name4-vinylpyridine
Description4-Vinylpyridine, also known as 4-ethenylpyridine, belongs to the class of organic compound known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 4-Vinylpyridine is a moderately basic compound. 4-Vinylpyridine is one of several isomers of vinylpyridines which is substituted by one vinyl group at different positions. Vinylpyridines are found in marijuana smoke ( Ref:DOI ). 4-Vinylpyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
p-PhenylpyridineMeSH
4-Phenyl-pyridineChEMBL, HMDB
1-Methyl-4-phenylpyridiniumHMDB
4-Aza-1,1'-biphenylHMDB
CyperquatHMDB
N-Methyl-4-phenylpyridineHMDB
Phenyl-pyridineHMDB
Chemical FormulaC11H9N
Average Molecular Weight155.2
Monoisotopic Molecular Weight155.0735
IUPAC Name4-phenylpyridine
Traditional Name4-phenylpyridine
CAS Registry Number939-23-1
SMILES
C1=CC=C(C=C1)C1=CC=NC=C1
InChI Identifier
InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H
InChI KeyJVZRCNQLWOELDU-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
  • 4-phenylpyridine
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point77 - 78 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP2.59Not Available
Predicted Properties
PropertyValueSource
logP2.4ALOGPS
logP2.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)5.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.04 m³·mol⁻¹ChemAxon
Polarizability17.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS4-vinylpyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-10e14e0d648ed0b56707Spectrum
GC-MS4-vinylpyridine, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-10e14e0d648ed0b56707Spectrum
Predicted GC-MS4-vinylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-0900000000-85259f8d9ea92af450b3Spectrum
Predicted GC-MS4-vinylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-vinylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a6r-0900000000-fe67755f3a6f726d71c72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0a6r-0900000000-fe67755f3a6f726d71c72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 61V, Positivesplash10-0a4i-0900000000-8c62ca28955e3c08c14d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-6b78b624d077f063474e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-5be9b32d9d3e3491c5bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-3900000000-e98a858afea13ed6626a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-e3a046f2fa89c2924dc52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-e4d968bfc2db7ca205da2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-1900000000-a28ea482d9fd45c1de3f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-dad8c928447125c7059a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-24c2b0ba340c0ccf24672021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-1900000000-fef72f47c86d6eda27a82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-c96b9f679f0b9bcb25572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-c942db8b89d28e9d26f32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-2900000000-b670de498d6dc479d25f2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0033123
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011123
KNApSAcK IDNot Available
Chemspider ID13062
KEGG Compound IDC11310
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Phenylpyridine
METLIN IDNot Available
PubChem Compound13651
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available