CI Basic Red 9 (CHEM016078)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:13:38 UTC
Update Date2016-11-09 01:15:19 UTC
Accession NumberCHEM016078
Identification
Common NameCI Basic Red 9
ClassSmall Molecule
DescriptionA hydrochloride that is the monohydrochloride of 4,4'-dianiline. One of the major constituents of Basic fuchsin, together with rosanilin, magenta II and new fuchsin.
Contaminant Sources
  • IARC Carcinogens Group 2B
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,4'-(4-Iminocyclohexa-2,5-dienylidenemethylene)dianiline hydrochlorideChEBI
Basic fuchsinChEBI
Basic parafuchsineChEBI
Basic red 9ChEBI
C.I. 42500ChEBI
C.I. basic red 9ChEBI
CI 42500ChEBI
CI basic red 9ChEBI
CI basic red 9, monohydrochlorideChEBI
Magenta 0ChEBI
p-RosanilineChEBI
p-Rosaniline hydrochlorideChEBI
ParafuchsinChEBI
ParafuchsineChEBI
Paraosaniline hydrochlorideChEBI
Pararosaniline chlorideChEBI
Pararosaniline monoacetateMeSH
Pararosaniline phosphate (3:1)MeSH
Pararosaniline sulfate (2:1)MeSH
4-((4-Aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl)benzeneamine monohydrochlorideMeSH
Pararosaniline monohydrochlorideMeSH
Pararosaniline monoperchlorateMeSH
Pararosaniline monohydroiodideMeSH
Hexazonium pararosanilineMeSH
Pararosaniline mononitrateMeSH
alpha-(4-Aminophenyl)-alpha-(4-imino-2,5-cyclohexadien-1-ylidene)-4-toluidine monohydrochlorideMeSH
PararosanilineMeSH
Chemical FormulaC19H18ClN3
Average Molecular Mass323.820 g/mol
Monoisotopic Mass323.119 g/mol
CAS Registry Number569-61-9
IUPAC Name4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]aniline hydrochloride
Traditional Namepararosaniline hydrochloride
SMILESCl.NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1
InChI IdentifierInChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H
InChI KeyJUQPZRLQQYSMEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aniline or substituted anilines
  • Ketimine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Hydrochloride
  • Primary amine
  • Organonitrogen compound
  • Imine
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.006 g/LALOGPS
logP2.98ALOGPS
logP2.81ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)10.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity115.95 m³·mol⁻¹ChemAxon
Polarizability32.5 ųChemAxon
Number of Rings3ChemAxon
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-0009000000-c294ee81951c4fc91892Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0009000000-c294ee81951c4fc91892Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0009000000-c294ee81951c4fc91892Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-e5ae506fddd83ae06a8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-e5ae506fddd83ae06a8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0009000000-e5ae506fddd83ae06a8aSpectrum
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 LinkPararosaniline
Chemspider IDNot Available
ChEBI ID87663
PubChem Compound ID11292
Kegg Compound IDC19210
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=25603457