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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:24:42 UTC
Update Date2019-01-11 19:58:01 UTC
HMDB IDHMDB0039873
Secondary Accession Numbers
  • HMDB39873
Metabolite Identification
Common Name2-Naphthalenol 2-aminobenzoate
Description2-Naphthalenol 2-aminobenzoate is a flavouring ingredient for beverages, baked goods and candies.
Structure
Data?1547236681
Synonyms
ValueSource
2-Aminobenzoyl 2-naphthalenolHMDB
2-Naphthalenol, 2-(2-aminobenzoate)HMDB
2-Naphthalenol, 2-aminobenzoateHMDB
2-Naphthalenol, 2-aminobenzoyl esterHMDB
2-Naphthyl anthranilateHMDB
2-Naphthyl O-aminobenzoateHMDB
Anthranilic acid, 2-naphthyl esterHMDB
Anthranilic acid, beta-naphthyl esterHMDB
b-Naphthyl anthranilateHMDB
beta-Naphthyl anthranilateHMDB
FEMA 2767HMDB
Chemical FormulaC17H13NO2
Average Molecular Weight263.2906
Monoisotopic Molecular Weight263.094628665
IUPAC Namenaphthalen-2-yl 2-aminobenzoate
Traditional Namenaphthalen-2-yl 2-aminobenzoate
CAS Registry Number63449-68-3
SMILES
NC1=CC=CC=C1C(=O)OC1=CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2
InChI KeyYJFCKXVXEKHSEC-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Benzoate ester
  • Aminobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Substituted aniline
  • Benzoyl
  • Aniline
  • Primary aromatic amine
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point118 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0017 g/LALOGPS
logP4.04ALOGPS
logP4.45ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)19.29ChemAxon
pKa (Strongest Basic)2.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.01 m³·mol⁻¹ChemAxon
Polarizability28.48 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9600000000-b93bbc50dffa370c70f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1490000000-49c66d4047e62fc15ffdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-2940000000-a87a86d61095508a8ccdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g6u-9500000000-be5ecf435bae27cb14a6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-6f0afac0660fbfe98b56JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0490000000-680d5057b836391247a2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-6aa9e194a1a6c67034b3JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019532
KNApSAcK IDNot Available
Chemspider ID56029
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62217
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .