3-[[2-(acetylamino)-4-aminophenyl]azo]naphthalene-1,5-disulfonic acid (CHEM045538)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:24:27 UTC
Update Date2016-11-09 01:23:21 UTC
Accession NumberCHEM045538
Identification
Common Name3-[[2-(acetylamino)-4-aminophenyl]azo]naphthalene-1,5-disulfonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-{5-amino-2-[(e)-2-(4,8-disulfonaphthalen-2-yl)diazen-1-yl]phenyl}ethanimidateGenerator
N-{5-amino-2-[(e)-2-(4,8-disulphonaphthalen-2-yl)diazen-1-yl]phenyl}ethanimidateGenerator
N-{5-amino-2-[(e)-2-(4,8-disulphonaphthalen-2-yl)diazen-1-yl]phenyl}ethanimidic acidGenerator
Chemical FormulaC18H16N4O7S2
Average Molecular Mass464.470 g/mol
Monoisotopic Mass464.046 g/mol
CAS Registry Number117-88-4
IUPAC NameN-{5-amino-2-[(E)-2-(4,8-disulfonaphthalen-2-yl)diazen-1-yl]phenyl}ethanimidic acid
Traditional NameN-{5-amino-2-[(E)-2-(4,8-disulfonaphthalen-2-yl)diazen-1-yl]phenyl}ethanimidic acid
SMILESCC(O)=NC1=C(C=CC(N)=C1)\N=N\C1=CC2=C(C=CC=C2S(O)(=O)=O)C(=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C18H16N4O7S2/c1-10(23)20-16-7-11(19)5-6-15(16)22-21-12-8-14-13(18(9-12)31(27,28)29)3-2-4-17(14)30(24,25)26/h2-9H,19H2,1H3,(H,20,23)(H,24,25,26)(H,27,28,29)/b22-21+
InChI KeyKOXYXBGVZGWXED-QURGRASLSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent1-naphthalene sulfonates
Alternative Parents
Substituents
  • 1-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonate
  • Acetanilide
  • Arylsulfonic acid or derivatives
  • N-acetylarylamine
  • 1-sulfo,2-unsubstituted aromatic compound
  • Anilide
  • N-arylamide
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Acetamide
  • Amino acid or derivatives
  • Azo compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Primary amine
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen 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 Solubility0.026 g/LALOGPS
logP-0.89ALOGPS
logP1.29ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)2.37ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area192.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity118.39 m³·mol⁻¹ChemAxon
Polarizability44.32 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, Positivesplash10-00kb-0211900000-16c64471c7427691b8a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-0215900000-e7bf145d711ccc2fe936Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059b-0955000000-c3f1ac80d073bbadca5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1101900000-3a9c1b5ba1e9e035ec05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01x0-5504900000-083358bef64d44d2fed5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0230-5900000000-ca118c249245dacb0300Spectrum
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