manganese, 4-[(4-chloro-5-methyl-2-sulfophenyl)azo]-3-hydroxy-2-naphthalenecarboxylic acid complex (CHEM045182)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:54:48 UTC
Update Date2016-11-09 01:23:17 UTC
Accession NumberCHEM045182
Identification
Common Namemanganese, 4-[(4-chloro-5-methyl-2-sulfophenyl)azo]-3-hydroxy-2-naphthalenecarboxylic acid complex
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(4Z)-4-[2-(4-Chloro-5-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid manganeseGenerator
(4Z)-4-[2-(4-Chloro-5-methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate manganeseGenerator
(4Z)-4-[2-(4-Chloro-5-methyl-2-sulphophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylic acid manganeseGenerator
Chemical FormulaC18H12ClMnN2O6S
Average Molecular Mass474.750 g/mol
Monoisotopic Mass473.949 g/mol
CAS Registry Number12238-31-2
IUPAC Name(4Z)-4-[2-(4-chloro-5-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboxylate manganese
Traditional Name(4Z)-4-[2-(4-chloro-5-methyl-2-sulfophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboxylate manganese
SMILES[Mn].CC1=CC(N\N=C2/C(=O)C(=CC3=CC=CC=C23)C([O-])=O)=C(C=C1Cl)S(O)(=O)=O
InChI IdentifierInChI=1S/C18H13ClN2O6S.Mn/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,20H,1H3,(H,23,24)(H,25,26,27);/p-1/b21-16-;
InChI KeyHRRPTVYGZWKKSY-PLMZOXRSSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalenecarboxylic acids and derivatives
Direct ParentNaphthalenecarboxylic acids
Alternative Parents
Substituents
  • 2-naphthalenecarboxylic acid
  • P-methylbenzenesulfonate
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Phenylhydrazine
  • Toluene
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Ketone
  • Organic transition metal salt
  • Monocarboxylic acid or derivatives
  • Hydrazone
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Organic anion
  • 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 Solubility0.0068 g/LALOGPS
logP1.73ALOGPS
logP2.79ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)1.13ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area135.96 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity115.28 m³·mol⁻¹ChemAxon
Polarizability39.35 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 ID102600786
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available