7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-(2-{4-methoxy-2-[(sodiooxy)sulfonyl]phenyl}diazen-1-yl)naphthalene-2-sulfonate (CHEM044141)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:47:42 UTC
Update Date2016-11-09 01:23:04 UTC
Accession NumberCHEM044141
Identification
Common Name7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-(2-{4-methoxy-2-[(sodiooxy)sulfonyl]phenyl}diazen-1-yl)naphthalene-2-sulfonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
7-[(5-Chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(e)-2-(4-methoxy-2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonateGenerator
7-[(5-Chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(e)-2-(4-methoxy-2-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonateGenerator
7-[(5-Chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(e)-2-(4-methoxy-2-sulphophenyl)diazen-1-yl]naphthalene-2-sulphonic acidGenerator
Chemical FormulaC21H14ClF2N5O8S2
Average Molecular Mass601.940 g/mol
Monoisotopic Mass600.994 g/mol
CAS Registry NumberNot Available
IUPAC Name7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(E)-2-(4-methoxy-2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid
Traditional Name7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-4-hydroxy-3-[(E)-2-(4-methoxy-2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid
SMILESCOC1=CC(=C(C=C1)\N=N\C1=C(C=C2C=C(NC3=NC(F)=NC(F)=C3Cl)C=CC2=C1O)S(O)(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C21H14ClF2N5O8S2/c1-37-11-3-5-13(14(8-11)38(31,32)33)28-29-17-15(39(34,35)36)7-9-6-10(2-4-12(9)18(17)30)25-20-16(22)19(23)26-21(24)27-20/h2-8,30H,1H3,(H,25,26,27)(H,31,32,33)(H,34,35,36)/b29-28+
InChI KeyKCZOPKRAMYITNC-ZQHSETAFSA-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
  • 1-naphthol
  • Benzenesulfonate
  • Benzenesulfonyl group
  • Methoxyaniline
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-4-unsubstituted benzenoid
  • 2-halopyrimidine
  • Halopyrimidine
  • Aminopyrimidine
  • Alkyl aryl ether
  • Imidolactam
  • Pyrimidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Aryl chloride
  • Heteroaromatic compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azo compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Secondary amine
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.018 g/LALOGPS
logP1.07ALOGPS
logP0.73ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area200.73 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity138.88 m³·mol⁻¹ChemAxon
Polarizability53.42 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0210295000-78756503f070559905f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1132391000-a5b46de6d5c82fb268b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-2912300000-f97bd45670eea89c6dd2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6t-0061090000-9afebd93caf37f7bcc93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02mj-3344490000-54a91cc108a70bf93ec6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fai-6492000000-e878ab947d5ac1b5d8c3Spectrum
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