SynCED: 2-Aminoanthracene

Record Information

Version

1.0

Creation Date

2016-05-22 03:49:43 UTC

Update Date

2026-08-19 04:27:46 UTC

Accession Number

CHEM016962

Identification

Common Name

2-Aminoanthracene

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Aminoanthracene	ChEBI
2-Anthracenamine	ChEBI
2-Anthracylamine	ChEBI
2-Anthramine	ChEBI
2-Anthrylamine	ChEBI
beta-Aminoanthracene	ChEBI
b-Aminoanthracene	Generator
Β-aminoanthracene	Generator

Chemical Formula

C₁₄H₁₁N

Average Molecular Mass

193.249 g/mol

Monoisotopic Mass

193.089 g/mol

CAS Registry Number

613-13-8

IUPAC Name

anthracen-2-amine

Traditional Name

2-aminoanthracene

SMILES

NC1=CC2=CC3=CC=CC=C3C=C2C=C1

InChI Identifier

InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2

InChI Key

YCSBALJAGZKWFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

anthracenamine (CHEBI:34260 )

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	0.0084 g/L	ALOGPS
logP	3.69	ALOGPS
logP	3.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	4.25	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	63.66 m³·mol⁻¹	ChemAxon
Polarizability	22.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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

HMDB0245007

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

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

2-Aminoanthracene (CHEM016962)

Structure for CHEM016962: 2-Aminoanthracene