Record Information
Version1.0
Creation Date2016-05-19 04:47:02 UTC
Update Date2016-11-09 01:15:11 UTC
Accession NumberCHEM015261
Identification
Common Name1-Naphthalenesulfonic acid, 4-amino-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-Naphthylamine-4-sulfonic acidChEBI
4-Amino-1-naphthalene sulfonic acidChEBI
4-Aminonaphthalin-1-sulfonsaeureChEBI
alpha-Naphthylamine-4-sulfonic acidChEBI
alpha-Naphthylamine-p-sulfonic acidChEBI
NaphthionsaeureChEBI
Piria's acidChEBI
Piria-saeureChEBI
1-Naphthylamine-4-sulfonateGenerator
1-Naphthylamine-4-sulphonateGenerator
1-Naphthylamine-4-sulphonic acidGenerator
4-Amino-1-naphthalene sulfonateGenerator
4-Amino-1-naphthalene sulphonateGenerator
4-Amino-1-naphthalene sulphonic acidGenerator
4-Aminonaphthalin-1-sulphonsaeureGenerator
a-Naphthylamine-4-sulfonateGenerator
a-Naphthylamine-4-sulfonic acidGenerator
a-Naphthylamine-4-sulphonateGenerator
a-Naphthylamine-4-sulphonic acidGenerator
alpha-Naphthylamine-4-sulfonateGenerator
alpha-Naphthylamine-4-sulphonateGenerator
alpha-Naphthylamine-4-sulphonic acidGenerator
Α-naphthylamine-4-sulfonateGenerator
Α-naphthylamine-4-sulfonic acidGenerator
Α-naphthylamine-4-sulphonateGenerator
Α-naphthylamine-4-sulphonic acidGenerator
a-Naphthylamine-p-sulfonateGenerator
a-Naphthylamine-p-sulfonic acidGenerator
a-Naphthylamine-p-sulphonateGenerator
a-Naphthylamine-p-sulphonic acidGenerator
alpha-Naphthylamine-p-sulfonateGenerator
alpha-Naphthylamine-p-sulphonateGenerator
alpha-Naphthylamine-p-sulphonic acidGenerator
Α-naphthylamine-p-sulfonateGenerator
Α-naphthylamine-p-sulfonic acidGenerator
Α-naphthylamine-p-sulphonateGenerator
Α-naphthylamine-p-sulphonic acidGenerator
NaphthionateGenerator
4-Amino-1-naphthalenesulfonic acidMeSH
4-Aminonaphthalene-1-sulfonic acidMeSH
4-Aminonaphthalenesulfonic acidMeSH
Naphthionic acid, cobalt saltMeSH
Naphthionic acid, copper (2+) salt (2:1)MeSH
Naphthionic acid, magnesium (2:1) saltMeSH
Naphthionic acid, monosodium saltMeSH
Chemical FormulaC10H9NO3S
Average Molecular Mass223.250 g/mol
Monoisotopic Mass223.030 g/mol
CAS Registry Number84-86-6
IUPAC Name4-aminonaphthalene-1-sulfonic acid
Traditional Namenaphthionic acid
SMILESNC1=CC=C(C2=CC=CC=C12)S(O)(=O)=O
InChI IdentifierInChI=1S/C10H9NO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,11H2,(H,12,13,14)
InChI KeyNRZRRZAVMCAKEP-UHFFFAOYSA-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 sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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 Solubility1.14 g/LALOGPS
logP-0.92ALOGPS
logP1.09ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)2.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.83 m³·mol⁻¹ChemAxon
Polarizability21.32 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0596-2960000000-ae91fbc837c53f0ddd60Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0190000000-18b85f312ba4ea6c5973Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0970000000-d5225381b9e8655401d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-0900000000-142e14135329d4cf36daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1190000000-1d051124391778d33639Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ec-4690000000-43e892aeb80a62ddd830Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-e6efb99137670079b3a6Spectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
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 LinkNaphthionic acid
Chemspider IDNot Available
ChEBI ID38219
PubChem Compound ID6790
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available