6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-[4-(phenylazo)phenylazo]-1,2-dihydro-3-pyridinecarbonitrile (CHEM044748)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:32:16 UTC
Update Date2026-03-26 21:40:01 UTC
Accession NumberCHEM044748
Identification
Common Name6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-[4-(phenylazo)phenylazo]-1,2-dihydro-3-pyridinecarbonitrile
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H26N6O3
Average Molecular Mass458.522 g/mol
Monoisotopic Mass458.207 g/mol
CAS Registry NumberNot Available
IUPAC Name6-hydroxy-4-methyl-2-oxo-5-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}-1-[3-(propan-2-yloxy)propyl]-1,2-dihydropyridine-3-carbonitrile
Traditional Name6-hydroxy-1-(3-isopropoxypropyl)-4-methyl-2-oxo-5-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}pyridine-3-carbonitrile
SMILESCC(C)OCCCN1C(O)=C(N=NC2=CC=C(C=C2)N=NC2=CC=CC=C2)C(C)=C(C#N)C1=O
InChI IdentifierInChI=1S/C25H26N6O3/c1-17(2)34-15-7-14-31-24(32)22(16-26)18(3)23(25(31)33)30-29-21-12-10-20(11-13-21)28-27-19-8-5-4-6-9-19/h4-6,8-13,17,33H,7,14-15H2,1-3H3
InChI KeyOQGRWUAQMXJPDP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzobenzenes
Sub ClassNot Available
Direct ParentAzobenzenes
Alternative Parents
Substituents
  • Azobenzene
  • 3-pyridinecarbonitrile
  • Dihydropyridine
  • Methylpyridine
  • Hydroxypyridine
  • Pyridinone
  • Monocyclic benzene moiety
  • Hydropyridine
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Azo compound
  • Lactam
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Ether
  • Dialkyl ether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.014 g/LALOGPS
logP5.25ALOGPS
logP5.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)4.96ChemAxon
pKa (Strongest Basic)2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area123 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity145.17 m³·mol⁻¹ChemAxon
Polarizability51.04 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0412900000-53a760b941482291b914Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vk-4319300000-a2560fbae9256b605761Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-9511000000-a75b1decdbc941020ed6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4m-9622300000-1451361666314c19db28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9315200000-dc7864b6c1592d8d48e3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9310000000-99b5b34a832094a6b5f6Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available