4-[(2,5-dichlorophenyl)azo]-3-hydroxy-2-naphthoic acid (CHEM045513)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:22:48 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045513
Identification
Common Name4-[(2,5-dichlorophenyl)azo]-3-hydroxy-2-naphthoic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4E)-4-[2-(2,5-Dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylateGenerator
Chemical FormulaC17H10Cl2N2O3
Average Molecular Mass361.180 g/mol
Monoisotopic Mass360.007 g/mol
CAS Registry Number51867-77-7
IUPAC Name(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid
Traditional Name(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxylic acid
SMILESOC(=O)C1=CC2=CC=CC=C2\C(=N/NC2=C(Cl)C=CC(Cl)=C2)C1=O
InChI IdentifierInChI=1S/C17H10Cl2N2O3/c18-10-5-6-13(19)14(8-10)20-21-15-11-4-2-1-3-9(11)7-12(16(15)22)17(23)24/h1-8,20H,(H,23,24)/b21-15+
InChI KeyGPGBKHDGYZZZGW-RCCKNPSSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group 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
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • Phenylhydrazine
  • 1,4-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Cyclic ketone
  • Ketone
  • Monocarboxylic acid or derivatives
  • Hydrazone
  • Carboxylic acid
  • 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 Solubility0.0012 g/LALOGPS
logP3.85ALOGPS
logP5.12ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)0.98ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area78.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity93.59 m³·mol⁻¹ChemAxon
Polarizability34.45 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0009000000-8101f5ecbae864a41a93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0901000000-6fe793bd8c3a57f85f82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fc0-1910000000-cd959aeaea91ad5bd4baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-0009000000-ecc8ad5221722454a8ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-f43d6865d007d54f2995Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0901000000-73185c1c7c74af412849Spectrum
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 ID6101687
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available