ContaminantDB: 4,4'-Bipyridine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:45 UTC

Update Date

2016-11-09 01:14:39 UTC

Accession Number

CHEM012784

Identification

Common Name

4,4'-Bipyridine

Class

Small Molecule

Description

A bipyridine in which the two pyridine moieties are linked by a bond between positions C-4 and C-4'.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,4'-Bipyridyl	ChEBI
4,4'-Bpy	ChEBI
4,4'-Dipyridine	ChEBI
4,4'-Dipyridyl	ChEBI
4,4-Bipyridin	ChEBI
4-(4-Pyridyl)pyridine	ChEBI
gamma,Gamma'-bipyridyl	ChEBI
gamma,Gamma'-dipyridyl	ChEBI
g,Gamma'-bipyridyl	Generator
Γ,gamma'-bipyridyl	Generator
g,Gamma'-dipyridyl	Generator
Γ,gamma'-dipyridyl	Generator
4,4'-Bipyridyl dihydrochloride	MeSH
4,4'-Bipyridine	MeSH

Chemical Formula

C₁₀H₈N₂

Average Molecular Mass

156.188 g/mol

Monoisotopic Mass

156.069 g/mol

CAS Registry Number

553-26-4

IUPAC Name

4,4'-bipyridine

Traditional Name

bipyridine

SMILES

C1=CC(=CC=N1)C1=CC=NC=C1

InChI Identifier

InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H

InChI Key

MWVTWFVJZLCBMC-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Bipyridines and oligopyridines

Direct Parent

Bipyridines and oligopyridines

Alternative Parents

Substituents

Bipyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

bipyridine (CHEBI:30985 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.19	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	5.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	46.88 m³·mol⁻¹	ChemAxon
Polarizability	16.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0900000000-5caca1ffa80c12310859	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a4i-0900000000-1fdd2e8c2a55cd5608f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0a4i-0900000000-d4cb2ea0f8feb982cb59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-0900000000-b05fd28a3939c8a88316	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-1ec8d8c6a9a93a738be6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-fe1b528093d0f8f6d6cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-8a4970391596c2a20c77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-1900000000-76118f16c813075084e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-111bb826f54113e95f73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-111bb826f54113e95f73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-1900000000-3397286823fd3cfc60f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-8a6bf55263d2e8824c17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-dcc9884cf771b62d90f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fsr-1900000000-df3cc3292d4648d42b14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-55ef27dd0ecfd19d8864	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-55ef27dd0ecfd19d8864	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-0900000000-375f472bad19f7f5bc64	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0246599

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

4,4%27-Bipyridine

Chemspider ID

21105699

ChEBI ID

30985

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24022647

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24358992

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24446585

4,4'-Bipyridine (CHEM012784)

Structure for CHEM012784: 4,4'-Bipyridine