Showing Compound Card for 3,3'-Bipyridine (CDB006029)

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Record Information
Version1.0
Created at2020-04-27 17:22:14 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006029
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3,3'-Bipyridine
Description3,3'-Bipyridine belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. 3,3'-Bipyridine is a strong basic compound (based on its pKa). 3,3'-Bipyridine 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 FormulaC10H8N2
Average Molecular Weight156.19
Monoisotopic Molecular Weight156.0687
IUPAC Name3,3'-bipyridine
Traditional Name3,3'-bipyridine
CAS Registry Number581-46-4
SMILES
C1=CC(=CN=C1)C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H8N2/c1-3-9(7-11-5-1)10-4-2-6-12-8-10/h1-8H
InChI KeyOFDVABAUFQJWEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen 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
logP1.29ALOGPS
logP1.19ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)4.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.88 m³·mol⁻¹ChemAxon
Polarizability16.56 ųChemAxon
Number of Rings2ChemAxon
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 ID61762
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68487
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available