ContaminantDB: BETA-NAPHTHYL ANTHRANILATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:32 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006859

Identification

Common Name

BETA-NAPHTHYL ANTHRANILATE

Class

Small Molecule

Description

2-Naphthalenol 2-aminobenzoate is a flavouring ingredient for beverages, baked goods and candies.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Naphthalenol 2-aminobenzoic acid	Generator
2-Aminobenzoyl 2-naphthalenol	HMDB
2-Naphthalenol, 2-(2-aminobenzoate)	HMDB
2-Naphthalenol, 2-aminobenzoate	HMDB
2-Naphthalenol, 2-aminobenzoyl ester	HMDB
2-Naphthyl anthranilate	HMDB
2-Naphthyl O-aminobenzoate	HMDB
Anthranilic acid, 2-naphthyl ester	HMDB
Anthranilic acid, beta-naphthyl ester	HMDB
b-Naphthyl anthranilate	HMDB
beta-Naphthyl anthranilate	HMDB
FEMA 2767	HMDB
Naphthalen-2-yl 2-aminobenzoic acid	Generator
2-Naphthyl anthranilic acid	Generator

Chemical Formula

C₁₇H₁₃NO₂

Average Molecular Mass

263.291 g/mol

Monoisotopic Mass

263.095 g/mol

CAS Registry Number

63449-68-3

IUPAC Name

naphthalen-2-yl 2-aminobenzoate

Traditional Name

naphthalen-2-yl 2-aminobenzoate

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 Key

YJFCKXVXEKHSEC-UHFFFAOYSA-N

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9600000000-b93bbc50dffa370c70f6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-02tc-9600000000-15e7ea73c8cd5221d8e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-01vo-8900000000-05de14b6b4136e049bd5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0900000000-110aa987aa7e959bf9ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03k9-2900000000-0bb89689ad46c168987d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0900000000-4fc17c586f73dc815894	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1490000000-49c66d4047e62fc15ffd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-2940000000-a87a86d61095508a8ccd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g6u-9500000000-be5ecf435bae27cb14a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-6f0afac0660fbfe98b56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0490000000-680d5057b836391247a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-6aa9e194a1a6c67034b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-0980000000-b2362d7a8ce8168899ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1930000000-b5ca2381638287b15d90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9510000000-7fc2f11c1cb26f507c6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0490000000-9d6419b46ef2cfa979e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-0950000000-5e12ed516901f87470d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1940000000-648a73f1b5952c16c97d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0039873

FooDB ID

FDB019532

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

56029

ChEBI ID

Not Available

PubChem Compound ID

62217

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

BETA-NAPHTHYL ANTHRANILATE (CHEM006859)

Structure for CHEM006859: BETA-NAPHTHYL ANTHRANILATE