FR130739 (CHEM019764)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:28:24 UTC
Update Date2016-11-09 01:16:03 UTC
Accession NumberCHEM019764
Identification
Common NameFR130739
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Butyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-3H-imidazo(4,5-b)pyridineMeSH
3H-imidazo(4,5-b)Pyridine, 2-butyl-3-((2'-(1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-, sodium saltMeSH
Chemical FormulaC24H22N7Na
Average Molecular Mass431.479 g/mol
Monoisotopic Mass431.183 g/mol
CAS Registry Number136042-19-8
IUPAC Namesodium 5-[4'-({2-butyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-1,2,3,4-tetrazol-2-uide
Traditional Namesodium 5-[4'-({2-butylimidazo[4,5-b]pyridin-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-1,2,3,4-tetrazol-2-uide
SMILES[Na+].CCCCC1=NC2=C(N=CC=C2)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=[N-]=N1
InChI IdentifierInChI=1S/C24H22N7.Na/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23;/h4-9,11-15H,2-3,10,16H2,1H3;/q-1;+1
InChI KeyYFABTKCYNBWJHS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Phenyltetrazole
  • Imidazopyridine
  • N-substituted imidazole
  • Pyridine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Tetrazole
  • Azacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic sodium salt
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic salt
  • Organic zwitterion
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP5.56ALOGPS
logP5.05ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)3.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area67.79 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity124.04 m³·mol⁻¹ChemAxon
Polarizability44.42 ųChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID10320530
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available