ContaminantDB: alpha-Naphthylamine

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:37:04 UTC

Update Date

2016-11-09 01:09:18 UTC

Accession Number

CHEM004194

Identification

Common Name

alpha-Naphthylamine

Class

Small Molecule

Description

A naphthylamine that is naphthalene substituted by an amino group at position 1.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
STOFF IDENT Compounds
Tobacco Smoke Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Aminonaphthalene	ChEBI
1-Naftilamina	ChEBI
1-Naphthalamine	ChEBI
1-Naphthalenamine	ChEBI
1-Naphthylamin	ChEBI
alpha-Aminonaphthalene	ChEBI
alpha-Naphthylamine	ChEBI
Naphthalen-1-ylamine	ChEBI
a-Aminonaphthalene	Generator
Α-aminonaphthalene	Generator
a-Naphthylamine	Generator
Α-naphthylamine	Generator
1 Aminonaphthalene	MeSH
1 Naphthylamine	MeSH
8 Aminonaphthalene	MeSH
8-Aminonaphthalene	MeSH
Naphthalidine	MeSH
alpha Naphthylamine	MeSH

Chemical Formula

C₁₀H₉N

Average Molecular Mass

143.189 g/mol

Monoisotopic Mass

143.073 g/mol

CAS Registry Number

134-32-7

IUPAC Name

naphthalen-1-amine

Traditional Name

α naphthylamine

SMILES

NC1=C2C=CC=CC2=CC=C1

InChI Identifier

InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2

InChI Key

RUFPHBVGCFYCNW-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
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthylamine (CHEBI:50450 )

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	0.48 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.13	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	4.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	47.21 m³·mol⁻¹	ChemAxon
Polarizability	15.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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	splash10-0006-0900000000-473efd90293ee4ff3d5f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-0900000000-46638c3aeeebbb035db5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-0900000000-453009874190d7021614	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-014l-0900000000-422574cbe6c307b42269	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-0006-0900000000-419836e7d082b241ac92	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-0900000000-a14a284634749ee988e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-0900000000-89c1390f74503ec107f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-014i-0900000000-7d92e9f1ed454d605767	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-004l-0900000000-d45c1b232209e2eacc2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-0006-0900000000-c291971721e54aa8dc98	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-0900000000-5e40b303edb8ac8ea5c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-014i-0900000000-9ba6d77d3de58fef2b43	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-00or-2900000000-e88eb9890a358354a232	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-00or-4900000000-28322091448ede31cee8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-0900000000-ad416c92658493e4dd75	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-0900000000-728a588e6f7dba08a282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-58b9a7195de59aa4b07e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-e21a29fd63e4bd89bc72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3900000000-b701bea23b64dc400c13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-6d24717dac4b87fb56a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-6d24717dac4b87fb56a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-b487bd5cc154bbcbe585	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-e5d0ebf20455b6c0a953	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-e5d0ebf20455b6c0a953	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016u-3900000000-451b309996487082fc23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-3139ad0a41b8c84bdbc8	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

C00058632

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23706116

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24735928

alpha-Naphthylamine (CHEM004194)

Structure for CHEM004194: alpha-Naphthylamine