Showing Compound Card for 5-Propyl-2,2'-bipyridine (CDB006031)

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Record Information
Version1.0
Created at2020-04-27 17:22:26 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006031
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Propyl-2,2'-bipyridine
Description5-Propyl-2,2'-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. 5-Propyl-2,2'-bipyridine is a strong basic compound (based on its pKa). 5-Propyl-2,2'-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 FormulaC13H14N2
Average Molecular Weight198.27
Monoisotopic Molecular Weight198.1157
IUPAC Name5-propyl-2,2'-bipyridine
Traditional Name5-propyl-2,2'-bipyridine
CAS Registry NumberNot Available
SMILES
CCCC1=CN=C(C=C1)C1=CC=CC=N1
InChI Identifier
InChI=1S/C13H14N2/c1-2-5-11-7-8-13(15-10-11)12-6-3-4-9-14-12/h3-4,6-10H,2,5H2,1H3
InChI KeyWOGHONMNVYYYPG-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
  • 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
logP3.26ALOGPS
logP3.36ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)3.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.38 m³·mol⁻¹ChemAxon
Polarizability23.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID29317218
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15900592
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available