Showing Compound 2-Naphthyl anthranilate (FDB019532)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:25 UTC

Update date

2015-07-21 06:36:42 UTC

Primary ID

FDB019532

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Naphthyl anthranilate

Description

2-Naphthalenol 2-aminobenzoate belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 2-Naphthalenol 2-aminobenzoate is a floral, grape, and neroli tasting compound. Based on a literature review very few articles have been published on 2-Naphthalenol 2-aminobenzoate.

CAS Number

63449-68-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Aminobenzoyl 2-naphthalenol	HMDB
2-Naphthalenol 2-aminobenzoate	db_source
2-Naphthalenol 2-aminobenzoic acid	Generator
2-Naphthalenol, 2-(2-aminobenzoate)	HMDB
2-Naphthalenol, 2-aminobenzoate	HMDB
2-Naphthalenol, 2-aminobenzoyl ester	HMDB
2-Naphthyl anthranilate	HMDB
2-Naphthyl anthranilic acid	Generator
2-Naphthyl O-aminobenzoate	HMDB
2-Naphthyl o-aminobenzoate	biospider

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0017 g/L	ALOGPS
logP	4.04	ALOGPS
logP	4.45	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	19.29	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.01 m³·mol⁻¹	ChemAxon
Polarizability	28.48 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H13NO2

IUPAC name

naphthalen-2-yl 2-aminobenzoate

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 Key

YJFCKXVXEKHSEC-UHFFFAOYSA-N

Isomeric SMILES

NC1=CC=CC=C1C(=O)OC1=CC2=CC=CC=C2C=C1

Average Molecular Weight

263.2906

Monoisotopic Molecular Weight

263.094628665

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

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 Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 340°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 77.55%; H 4.98%; N 5.32%; O 12.15%	DFC
Melting Point	Mp 118°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Naphthyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9600000000-b93bbc50dffa370c70f6	Spectrum
Predicted GC-MS	2-Naphthyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Naphthyl anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-02tc-9600000000-15e7ea73c8cd5221d8e8	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-01vo-8900000000-05de14b6b4136e049bd5	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0900000000-110aa987aa7e959bf9ab	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03k9-2900000000-0bb89689ad46c168987d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0900000000-4fc17c586f73dc815894	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1490000000-49c66d4047e62fc15ffd	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-2940000000-a87a86d61095508a8ccd	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g6u-9500000000-be5ecf435bae27cb14a6	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-6f0afac0660fbfe98b56	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0490000000-680d5057b836391247a2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-6aa9e194a1a6c67034b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-0980000000-b2362d7a8ce8168899ae	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1930000000-b5ca2381638287b15d90	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9510000000-7fc2f11c1cb26f507c6f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0490000000-9d6419b46ef2cfa979e7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-0950000000-5e12ed516901f87470d8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1940000000-648a73f1b5952c16c97d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56029

ChEMBL ID

CHEMBL3185451

KEGG Compound ID

Not Available

Pubchem Compound ID

62217

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39873

CRC / DFC (Dictionary of Food Compounds) ID

BLS86-X:MBQ51-Y

EAFUS ID

2637

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1033101

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
neroli	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.