2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methylphenyl)-4-[(2,4,5-trichlorophenyl)azo]- (CHEM013492)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:13:24 UTC
Update Date2016-11-09 01:14:47 UTC
Accession NumberCHEM013492
Identification
Common Name2-Naphthalenecarboxamide, 3-hydroxy-N-(2-methylphenyl)-4-[(2,4,5-trichlorophenyl)azo]-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4E)-N-(2-Methylphenyl)-3-oxo-4-[2-(2,4,5-trichlorophenyl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2-carboximidateGenerator
Chemical FormulaC24H16Cl3N3O2
Average Molecular Mass484.760 g/mol
Monoisotopic Mass483.031 g/mol
CAS Registry Number6535-46-2
IUPAC Name(4E)-N-(2-methylphenyl)-3-oxo-4-[2-(2,4,5-trichlorophenyl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2-carboximidic acid
Traditional Name(4E)-N-(2-methylphenyl)-3-oxo-4-[2-(2,4,5-trichlorophenyl)hydrazin-1-ylidene]naphthalene-2-carboximidic acid
SMILESCC1=CC=CC=C1N=C(O)C1=CC2=CC=CC=C2\C(=N/NC2=C(Cl)C=C(Cl)C(Cl)=C2)C1=O
InChI IdentifierInChI=1S/C24H16Cl3N3O2/c1-13-6-2-5-9-20(13)28-24(32)16-10-14-7-3-4-8-15(14)22(23(16)31)30-29-21-12-18(26)17(25)11-19(21)27/h2-12,29H,1H3,(H,28,32)/b30-22+
InChI KeyHERTVNKDSUIUDK-JBASAIQMSA-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
  • Toluene
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Hydrazone
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • 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 Solubility0.00018 g/LALOGPS
logP6.23ALOGPS
logP7.95ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)2.29ChemAxon
pKa (Strongest Basic)3.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity132.46 m³·mol⁻¹ChemAxon
Polarizability48.76 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, Positivesplash10-001i-0210900000-1bdcaf5895e86367ef5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2791000000-11aa42f2e264837956f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-5921000000-d6625205479a1ea766c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0210900000-deb89923fac35285764cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0823900000-90478e206aed1608e4f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-0920000000-0d7b41800cf17f993f01Spectrum
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 ID6093248
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available