2-Naphthalenecarboxamide, 4-[(2,5-dichlorophenyl)azo]-3-hydroxy-N-phenyl- (CHEM013000)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:05:52 UTC
Update Date2016-11-09 01:14:42 UTC
Accession NumberCHEM013000
Identification
Common Name2-Naphthalenecarboxamide, 4-[(2,5-dichlorophenyl)azo]-3-hydroxy-N-phenyl-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4E)-4-[2-(2,5-Dichlorophenyl)hydrazin-1-ylidene]-3-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC23H15Cl2N3O2
Average Molecular Mass436.290 g/mol
Monoisotopic Mass435.054 g/mol
CAS Registry Number6041-94-7
IUPAC Name(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-N-phenylnaphthalene-2-carboximidic acid
SMILESOC(=NC1=CC=CC=C1)C1=CC2=CC=CC=C2\C(=N/NC2=C(Cl)C=CC(Cl)=C2)C1=O
InChI IdentifierInChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,27H,(H,26,30)/b28-21+
InChI KeyVCYBIENCKPXWDZ-SGWCAAJKSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid or derivatives
  • Anilide
  • N-arylamide
  • Phenylhydrazine
  • 1,4-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Carboxamide group
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxylic acid derivative
  • Hydrazone
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.00038 g/LALOGPS
logP5.41ALOGPS
logP6.87ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity122.62 m³·mol⁻¹ChemAxon
Polarizability44.45 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-48c0acf41592bc6adbe9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0290000000-df4dc59cd43aba38a7d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00gi-2930000000-22c8544f4d8e2138e0e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000900000-ce599845e3ef06490ad8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-1302900000-1522a415241a6d3840d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-6921000000-42f3143b833659ecb33bSpectrum
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 ID6507970
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available