4-[(6-amino-1-hydroxy-3-sulpho-2-naphthyl)azo]-3-hydroxy-7-nitronaphthalene-1-sulphonic acid (CHEM044715)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:30:25 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044715
Identification
Common Name4-[(6-amino-1-hydroxy-3-sulpho-2-naphthyl)azo]-3-hydroxy-7-nitronaphthalene-1-sulphonic acid
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-Amino-4-hydroxy-3-{2-[(1Z)-6-nitro-2-oxo-4-sulfO-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-2-sulfonateGenerator
7-Amino-4-hydroxy-3-{2-[(1Z)-6-nitro-2-oxo-4-sulphO-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-2-sulphonateGenerator
7-Amino-4-hydroxy-3-{2-[(1Z)-6-nitro-2-oxo-4-sulphO-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-2-sulphonic acidGenerator
Chemical FormulaC20H14N4O10S2
Average Molecular Mass534.470 g/mol
Monoisotopic Mass534.015 g/mol
CAS Registry Number117-69-1
IUPAC Name7-amino-4-hydroxy-3-{2-[(1Z)-6-nitro-2-oxo-4-sulfo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-2-sulfonic acid
Traditional Name7-amino-4-hydroxy-3-{2-[(1Z)-6-nitro-2-oxo-4-sulfonaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-2-sulfonic acid
SMILESNC1=CC=C2C(O)=C(N\N=C3/C(=O)C=C(C4=C3C=CC(=C4)N(=O)=O)S(O)(=O)=O)C(=CC2=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C20H14N4O10S2/c21-10-1-3-12-9(5-10)6-17(36(32,33)34)19(20(12)26)23-22-18-13-4-2-11(24(27)28)7-14(13)16(8-15(18)25)35(29,30)31/h1-8,23,26H,21H2,(H,29,30,31)(H,32,33,34)/b22-18-
InChI KeyRWBXSLDGKRJTSB-PYCFMQQDSA-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
  • 2-nitronaphthalene
  • 1-naphthol
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Nitroaromatic compound
  • Phenylhydrazine
  • 1-hydroxy-4-unsubstituted benzenoid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic nitro compound
  • Cyclic ketone
  • C-nitro compound
  • Ketone
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Hydrazone
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • 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 Solubility0.024 g/LALOGPS
logP-0.27ALOGPS
logP0.39ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)3.68ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area242.27 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity129.52 m³·mol⁻¹ChemAxon
Polarizability48.93 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-0000290000-4180b377a16622ad9808Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0290100000-b19f94633311f314db52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bb-1912300000-7c9b1c29e83e8e716a26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1000190000-98d5093a1e5bfa6b1bbbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-3900530000-8a11f324afe616042004Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9530000000-c1c10ce3df954aa4171dSpectrum
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 ID9571047
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available