Record Information
Version1.0
Creation date2010-04-08 22:09:20 UTC
Update date2018-05-28 23:29:02 UTC
Primary IDFDB010869
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Amino-2-methyl-1-naphthol
Description4-Amino-2-methyl-1-naphthol, also known as vitamin K5, hydrochloride, belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position. Based on a literature review very few articles have been published on 4-Amino-2-methyl-1-naphthol.
CAS Number83-70-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.56 g/LALOGPS
logP2.03ALOGPS
logP2.34ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)10.38ChemAxon
pKa (Strongest Basic)5.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.23 m³·mol⁻¹ChemAxon
Polarizability18.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H11NO
IUPAC name4-amino-2-methylnaphthalen-1-ol
InChI IdentifierInChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3
InChI KeyUGQFCTZXVAPVCS-UHFFFAOYSA-N
Isomeric SMILESCC1=C(O)C2=CC=CC=C2C(N)=C1
Average Molecular Weight173.2111
Monoisotopic Molecular Weight173.084063979
Classification
Description Belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthols and derivatives
Direct ParentNaphthols and derivatives
Alternative Parents
Substituents
  • 1-naphthol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4-Amino-2-methyl-1-naphthol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-0900000000-6677c2f4f2ad22c0082cSpectrum
Predicted GC-MS4-Amino-2-methyl-1-naphthol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ec-7890000000-1b00de3c036af1a480dcSpectrum
Predicted GC-MS4-Amino-2-methyl-1-naphthol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-32a317e92f65cb3463092016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0900000000-0f9658734f5e9a49bf8a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-99337b7ed86fcc70d9f22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-f41821de00def2a3dd2f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-facff9937db0e20a348c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-0900000000-e8d4f8a39e289fb6d7642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-4c1ad417189eea157a872021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-3153ae705b940a890d192021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0200-9500000000-220ac355fe481206396c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-911e02e0c3fb31dd9b952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0900000000-630b5a4805b79a21ac352021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-5900000000-4ae6d66e97b26429e8842021-09-23View Spectrum
NMRNot Available
ChemSpider ID6497
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6754
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32887
CRC / DFC (Dictionary of Food Compounds) IDFRD48-Y:FRD48-Y
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference