Showing Compound Card for 2,2'-Bipyridine (CDB006027)

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Record Information
Version1.0
Created at2020-04-27 17:22:01 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006027
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2,2'-Bipyridine
Description2,2'-Bipyridine, also known as 2,2'-dipyridyl or dipyridyl, 2,2, belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other. 2,2'-Bipyridine is a strong basic compound (based on its pKa). 2,2′-Bipyridine is an organic compound with the formula C10H8N2. This colorless solid is an important isomer of the bipyridine family. It is a bidentate chelating ligand, forming complexes with many transition metals. Ruthenium complex and platinum complexes of 2,2'-bipyridine exhibit intense luminescence, which may have practical applications. 2,2'-Bipyridine is prepared by the dehydrogenation of pyridine using Raney nickel. 2,2'-Bipyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2'-BipyridinChEBI
2,2'-BipyridylChEBI
2,2'-DipyridineChEBI
2,2'-DipyridylChEBI
2-(2-Pyridyl)pyridineChEBI
alpha,Alpha'-bipyridineChEBI
alpha,Alpha'-bipyridylChEBI
alpha,Alpha'-dipyridineChEBI
alpha,Alpha'-dipyridylChEBI
bpyChEBI
a,Alpha'-bipyridineGenerator
Α,alpha'-bipyridineGenerator
a,Alpha'-bipyridylGenerator
Α,alpha'-bipyridylGenerator
a,Alpha'-dipyridineGenerator
Α,alpha'-dipyridineGenerator
a,Alpha'-dipyridylGenerator
Α,alpha'-dipyridylGenerator
Dipyridyl, 2,2HMDB
2,2-DipyridylHMDB
2,2 DipyridylHMDB
2,2 BipyridineHMDB
alpha,alpha DipyridylHMDB
2,2 BipyridylHMDB
2,2-BipyridylHMDB
2,2' DipyridylHMDB
Dipyridyl, 2,2'HMDB
alpha,alpha-DipyridylHMDB
2,2-BipyridineHMDB
2,2' BipyridineHMDB
BipyridylHMDB
Chemical FormulaC10H8N2
Average Molecular Weight156.18
Monoisotopic Molecular Weight156.0687
IUPAC Name2,2'-bipyridine
Traditional Namebipyridyl
CAS Registry Number366-18-7
SMILES
C1=CC=C(N=C1)C1=CC=CC=N1
InChI Identifier
InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
InChI KeyROFVEXUMMXZLPA-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 Descriptors
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
logP1.85ALOGPS
logP1.96ChemAxon
logS-0.99ALOGPS
pKa (Strongest Basic)3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.14 m³·mol⁻¹ChemAxon
Polarizability16.8 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,2'-Bipyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-1900000000-6b41835e3823a3506206Spectrum
Predicted GC-MS2,2'-Bipyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 10V, positivesplash10-0a4i-0900000000-ae997d751927c2f429232020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0a4i-0900000000-ae997d751927c2f429232021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-6ab0e30022201b78804b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-741cd79f229e23cfee992016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-4900000000-7f2ac703600a1b786f0a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-c81ab3e67b048e47b8c22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-d479cfedfd389d5ba2bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2900000000-7b4e15531554572c564c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-8a6bf55263d2e8824c172021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-0900000000-c723d829599eff3e73f62021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w33-3900000000-13d338e4bbfabd9cf3ba2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-55ef27dd0ecfd19d88642021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-55ef27dd0ecfd19d88642021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfr-0900000000-24b2abb55c918013fb942021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0245352
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13867714
KEGG Compound IDNot Available
BioCyc IDCPD-8819
BiGG IDNot Available
Wikipedia Link2,2%27-Bipyridine
METLIN IDNot Available
PubChem Compound1474
PDB IDNot Available
ChEBI ID30351
References
General ReferencesNot Available