5-aminonaphthalene-2-sulphonic acid (CHEM045242)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:58:37 UTC
Update Date2016-11-09 01:23:18 UTC
Accession NumberCHEM045242
Identification
Common Name5-aminonaphthalene-2-sulphonic acid
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,6-Cleve's acidChEBI
1-Naphthylamine-6-sulfonic acidChEBI
5-Aminonaphthalene-2-sulphonic acidChEBI
5-Naphthylamine-2-sulfonic acidChEBI
alpha-Naphthylamine-6-sulfonic acidChEBI
Cleve's beta-acidChEBI
1-Naphthylamine-6-sulfonateGenerator
1-Naphthylamine-6-sulphonateGenerator
1-Naphthylamine-6-sulphonic acidGenerator
5-Aminonaphthalene-2-sulfonateGenerator
5-Aminonaphthalene-2-sulfonic acidGenerator
5-Aminonaphthalene-2-sulphonateGenerator
5-Naphthylamine-2-sulfonateGenerator
5-Naphthylamine-2-sulphonateGenerator
5-Naphthylamine-2-sulphonic acidGenerator
a-Naphthylamine-6-sulfonateGenerator
a-Naphthylamine-6-sulfonic acidGenerator
a-Naphthylamine-6-sulphonateGenerator
a-Naphthylamine-6-sulphonic acidGenerator
alpha-Naphthylamine-6-sulfonateGenerator
alpha-Naphthylamine-6-sulphonateGenerator
alpha-Naphthylamine-6-sulphonic acidGenerator
Α-naphthylamine-6-sulfonateGenerator
Α-naphthylamine-6-sulfonic acidGenerator
Α-naphthylamine-6-sulphonateGenerator
Α-naphthylamine-6-sulphonic acidGenerator
Cleve's b-acidGenerator
Cleve's β-acidGenerator
5-AMINO-naphtalene-2-monosulfonic acidGenerator
5-AMINO-naphtalene-2-monosulphonateGenerator
5-AMINO-naphtalene-2-monosulphonic acidGenerator
5-AMINO-naphtalene-2-monosulfonATEChEBI
Chemical FormulaC10H9NO3S
Average Molecular Mass223.248 g/mol
Monoisotopic Mass223.030 g/mol
CAS Registry Number119-79-9
IUPAC Name5-aminonaphthalene-2-sulfonic acid
Traditional Namecleve β-acid
SMILESNC1=CC=CC2=CC(=CC=C12)S(O)(=O)=O
InChI IdentifierInChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
InChI KeyUWPJYQYRSWYIGZ-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 Solubility0.64 g/LALOGPS
logP-0.81ALOGPS
logP1.09ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.2ChemAxon
pKa (Strongest Basic)3.58ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity57.83 m³·mol⁻¹ChemAxon
Polarizability21.72 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, Positivesplash10-05fu-1970000000-580778a3f2e5fa75ca60Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-00di-0190000000-516644fdcace34d81659Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-82a10a4577b6e557041cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0980000000-0966957f107270925a86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-1900000000-725007d08982988072d9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-d17a9526a63a73081544Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2290000000-69db889752dee6545aa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9400000000-6059c1031880d60562b9Spectrum
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 IDDB08238
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 ID44188
PubChem Compound ID8408
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available