2-Naphthalenesulfonic acid, 6-amino- (CHEM015534)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:53:25 UTC
Update Date2016-11-09 01:15:14 UTC
Accession NumberCHEM015534
Identification
Common Name2-Naphthalenesulfonic acid, 6-amino-
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Amino-6-naphthylsulfonic acidChEBI
2-Amino-6-sulfonaphthaleneChEBI
2-Naphthylamine-6-sulfonic acidChEBI
6-Amino-2-naphthalenesulfonic acidChEBI
6-Aminonaphthalene-2-sulphonic acidChEBI
6-Naphthylamine-2-sulphonic acidChEBI
Broenner's acidChEBI
Broenner-saeureChEBI
2-Amino-6-naphthylsulfonateGenerator
2-Amino-6-naphthylsulphonateGenerator
2-Amino-6-naphthylsulphonic acidGenerator
2-Amino-6-sulphonaphthaleneGenerator
2-Naphthylamine-6-sulfonateGenerator
2-Naphthylamine-6-sulphonateGenerator
2-Naphthylamine-6-sulphonic acidGenerator
6-Amino-2-naphthalenesulfonateGenerator
6-Amino-2-naphthalenesulphonateGenerator
6-Amino-2-naphthalenesulphonic acidGenerator
6-Aminonaphthalene-2-sulfonateGenerator
6-Aminonaphthalene-2-sulphonateGenerator
6-Naphthylamine-2-sulfonateGenerator
6-Naphthylamine-2-sulfonic acidGenerator
6-Naphthylamine-2-sulphonateGenerator
6-Aminonaphthalene-2-sulfonic acid, monoammonium saltMeSH
6-Aminonaphthalene-2-sulfonic acid, monosodium saltMeSH
6-ANSMeSH
6-Aminonaphthalene-2-sulfonic acidGenerator
Chemical FormulaC10H9NO3S
Average Molecular Mass223.250 g/mol
Monoisotopic Mass223.030 g/mol
CAS Registry Number93-00-5
IUPAC Name6-aminonaphthalene-2-sulfonic acid
Traditional Namebronner acid
SMILESNC1=CC=C2C=C(C=CC2=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)
InChI KeySEMRCUIXRUXGJX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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 Parent2-naphthalene sulfonates
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 2-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 Solubility0.56 g/LALOGPS
logP-0.8ALOGPS
logP1.09ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)3.83ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.83 m³·mol⁻¹ChemAxon
Polarizability21.7 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-75596d7adb7b68c3cc5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0190000000-57588fab0c48923f5edbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-2910000000-2375bbb6c23f9fdd1594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-ff530e1396a90fa7b263Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0190000000-5a76c2dd297de9266911Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0920000000-79f64dc893575eebf861Spectrum
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 ID20700
PubChem Compound ID7116
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available