ContaminantDB: Naptalam

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:15:41 UTC

Update Date

2016-11-09 01:15:34 UTC

Accession Number

CHEM017346

Identification

Common Name

Naptalam

Class

Small Molecule

Description

A dicarboxylic acid monoamide which results from addition of one equivalent of 1-naphthylamine to phthalic anhydride.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-N-Naphthylphthalamic acid	ChEBI
2-((1-Naphthalenylamino)carbonyl)benzoic acid	ChEBI
2-[(1-Naphthylamino)carbonyl]benzoic acid	ChEBI
2-[N-(1-Naphthylcarbamoyl)]benzoic acid	ChEBI
alpha-Naphthylphthalamic acid	ChEBI
N-(1-Naphthalenyl)phthalamic acid	ChEBI
N-1-Naphthyl-phthalamidsaeure	ChEBI
N-1-Naphthylphthalamic acid	ChEBI
N-1-Napthylphthalamic acid	ChEBI
N-alpha-Naphthylphthalamic acid	ChEBI
NPA	ChEBI
1-N-Naphthylphthalamate	Generator
2-((1-Naphthalenylamino)carbonyl)benzoate	Generator
2-[(1-Naphthylamino)carbonyl]benzoate	Generator
2-[N-(1-Naphthylcarbamoyl)]benzoate	Generator
a-Naphthylphthalamate	Generator
a-Naphthylphthalamic acid	Generator
alpha-Naphthylphthalamate	Generator
Α-naphthylphthalamate	Generator
Α-naphthylphthalamic acid	Generator
N-(1-Naphthalenyl)phthalamate	Generator
N-1-Naphthylphthalamate	Generator
N-1-Napthylphthalamate	Generator
N-a-Naphthylphthalamate	Generator
N-a-Naphthylphthalamic acid	Generator
N-alpha-Naphthylphthalamate	Generator
N-Α-naphthylphthalamate	Generator
N-Α-naphthylphthalamic acid	Generator
2-(Naphthalen-1-ylcarbamoyl)benzoate	Generator
N-Naphthylphthalamic acid	MeSH
1-N-Naphthylphtalamic acid	MeSH
Naptalam	MeSH
N-(1-Naphthyl)phthalamic acid	MeSH
alpha-Naphthylphthalamic acid, sodium salt	MeSH
alpha-Naphthylphthalamic acid, monopotassium salt	MeSH

Chemical Formula

C₁₈H₁₃NO₃

Average Molecular Mass

291.306 g/mol

Monoisotopic Mass

291.090 g/mol

CAS Registry Number

132-66-1

IUPAC Name

2-[(naphthalen-1-yl)-C-hydroxycarbonimidoyl]benzoic acid

Traditional Name

2-[(naphthalen-1-yl)-C-hydroxycarbonimidoyl]benzoic acid

SMILES

OC(=O)C1=CC=CC=C1C(O)=NC1=CC=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)

InChI Key

JXTHEWSKYLZVJC-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

Naphthalene
Benzamide
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Monocyclic benzene moiety
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

dicarboxylic acid monoamide (CHEBI:60833 )
carboxylic acid (CHEBI:60833 )
Amide herbicides (C18869 )

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	0.0054 g/L	ALOGPS
logP	3.18	ALOGPS
logP	4.44	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	0.028	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.05 m³·mol⁻¹	ChemAxon
Polarizability	30.77 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-e0aadc1cb562bed0926d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0090000000-08f8e61947da2319b7e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pk9-6930000000-0cdc7aa05e6821aa2f64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-b08b66aaa5c6080fad16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0190000000-81c84107ae290e5ffa29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-8930000000-17479ab307719a9f0e07	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

60833

PubChem Compound ID

8594

Kegg Compound ID

C18869

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Naptalam (CHEM017346)

Structure for CHEM017346: Naptalam