Record Information
Version1.0
Creation date2010-04-08 22:14:25 UTC
Update date2015-07-21 06:36:42 UTC
Primary IDFDB019532
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Naphthyl anthranilate
DescriptionFlavouring ingredient for beverages, baked goods and candies
CAS Number63449-68-3
Structure
Thumb
Synonyms
SynonymSource
2-Naphthalenol 2-aminobenzoic acidGenerator
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
Naphthalen-2-yl 2-aminobenzoic acidGenerator
2-Naphthalenol 2-aminobenzoatedb_source
2-Naphthyl o-aminobenzoatebiospider
Anthranilic Acid, 2-naphthyl Esterbiospider
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
Chemical FormulaC17H13NO2
IUPAC namenaphthalen-2-yl 2-aminobenzoate
InChI IdentifierInChI=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
Isomeric SMILESNC1=CC=CC=C1C(=O)OC1=CC2=CC=CC=C2C=C1
Average Molecular Weight263.2906
Monoisotopic Molecular Weight263.094628665
Classification
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes 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
  • Aminobenzoic acid or derivatives
  • Benzoate ester
  • Naphthalene
  • Benzoic acid or derivatives
  • Aniline or substituted anilines
  • Benzoyl
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxide
  • Primary amine
  • Organic oxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.55%; H 4.98%; N 5.32%; O 12.15%DFC
Melting PointMp 118°DFC
Boiling PointBp 340°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9600000000-b93bbc50dffa370c70f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1490000000-49c66d4047e62fc15ffdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-2940000000-a87a86d61095508a8ccdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0g6u-9500000000-be5ecf435bae27cb14a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0190000000-6f0afac0660fbfe98b56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0490000000-680d5057b836391247a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1900000000-6aa9e194a1a6c67034b3View in MoNA
ChemSpider ID56029
ChEMBL IDCHEMBL3185451
KEGG Compound IDNot Available
Pubchem Compound ID62217
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39873
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:MBQ51-Y
EAFUS ID2637
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033101
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
neroli
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference