N-Methyl-p-aminophenol sulfate (CHEM017114)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:56:40 UTC
Update Date2016-11-09 01:15:32 UTC
Accession NumberCHEM017114
Identification
Common NameN-Methyl-p-aminophenol sulfate
ClassSmall Molecule
DescriptionThe sulfate salt of 4-methylaminophenol.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(Methylamino)phenol sulfateChEBI
4-(Methylamino)phenol sulfate (2:1) (salt)ChEBI
Bis(4-hydroxy-N-methylanilinium) sulphateChEBI
MetolChEBI
N-Methyl-p-aminophenol sulfateChEBI
p-Methylaminophenol sulfateChEBI
p-Methylaminophenol sulphate (2:1)ChEBI
p-MethylaminophenolsulfateChEBI
Paramethylaminophenol sulfateChEBI
4-(Methylamino)phenol sulfuric acidGenerator
4-(Methylamino)phenol sulphateGenerator
4-(Methylamino)phenol sulphuric acidGenerator
4-(Methylamino)phenol sulfuric acid (2:1) (salt)Generator
4-(Methylamino)phenol sulphate (2:1) (salt)Generator
4-(Methylamino)phenol sulphuric acid (2:1) (salt)Generator
Bis(4-hydroxy-N-methylanilinium) sulfateGenerator
Bis(4-hydroxy-N-methylanilinium) sulfuric acidGenerator
Bis(4-hydroxy-N-methylanilinium) sulphuric acidGenerator
N-Methyl-p-aminophenol sulfuric acidGenerator
N-Methyl-p-aminophenol sulphateGenerator
N-Methyl-p-aminophenol sulphuric acidGenerator
p-Methylaminophenol sulfuric acidGenerator
p-Methylaminophenol sulphateGenerator
p-Methylaminophenol sulphuric acidGenerator
p-Methylaminophenol sulfate (2:1)Generator
p-Methylaminophenol sulfuric acid (2:1)Generator
p-Methylaminophenol sulphuric acid (2:1)Generator
p-Methylaminophenolsulfuric acidGenerator
p-MethylaminophenolsulphateGenerator
p-Methylaminophenolsulphuric acidGenerator
Paramethylaminophenol sulfuric acidGenerator
Paramethylaminophenol sulphateGenerator
Paramethylaminophenol sulphuric acidGenerator
4-Methylaminophenol sulfuric acidGenerator
4-Methylaminophenol sulphateGenerator
4-Methylaminophenol sulphuric acidGenerator
4-(methylamino)Phenol;sulfateGenerator
4-(methylamino)Phenol;sulphateGenerator
4-(methylamino)Phenol;sulphuric acidGenerator
4-N-MethylaminophenolMeSH
Metol sulfate (2:1)MeSH
4-(methylamino)PhenolMeSH
N-Methyl-4-aminophenolMeSH
Chemical FormulaC14H20N2O6S
Average Molecular Mass344.380 g/mol
Monoisotopic Mass344.104 g/mol
CAS Registry Number55-55-0
IUPAC Namebis(4-(methylamino)phenol); sulfuric acid
Traditional Namebis(p-methylaminophenol); sulfuric acid
SMILESOS(O)(=O)=O.CNC1=CC=C(O)C=C1.CNC1=CC=C(O)C=C1
InChI IdentifierInChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)
InChI KeyZVNPWFOVUDMGRP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentPhenylalkylamines
Alternative Parents
Substituents
  • P-aminophenol
  • Aminophenol
  • Phenylalkylamine
  • Aniline or substituted anilines
  • 1-hydroxy-2-unsubstituted benzenoid
  • Sulfuric acid
  • Phenol
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Benzenoid
  • Organic sulfuric acid or derivatives
  • Secondary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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 Solubility20.2 g/LALOGPS
logP1.44ALOGPS
logP1.14ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)10.37ChemAxon
pKa (Strongest Basic)6.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.23 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-d89fb7a5f9b750ee69f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0009000000-d89fb7a5f9b750ee69f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0009000000-d89fb7a5f9b750ee69f2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-a51c3194b7ae797ce2eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-a51c3194b7ae797ce2eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0009000000-a51c3194b7ae797ce2eeSpectrum
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 LinkMetol
Chemspider IDNot Available
ChEBI ID55413
PubChem Compound ID5930
Kegg Compound IDC11206
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1395635
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23128046