ContaminantDB: 4-Amino-2-methyl-1-naphthol

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:33:55 UTC

Update Date

2016-11-09 01:18:24 UTC

Accession Number

CHEM027195

Identification

Common Name

4-Amino-2-methyl-1-naphthol

Class

Small Molecule

Description

Vitamin. 4-Amino-2-methyl-1-naphthol is used as a food preservative.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-Amino-2-methyl-1-naphthalenol, hydrochloride	MeSH
Vitamin K5, hydrochloride	MeSH
1-Naphthalenol, 4-amino-2-methyl-, hydrochloride	HMDB
1-Naphthol, 4-amino-2-methyl-, hydrochloride (8ci)	HMDB
2-Methyl-4-amino-1-naphthol	HMDB
2-Methyl-4-amino-1-naphthol hydrochloride	HMDB
4-amino-2-Methyl-1-naphthalenol, 9ci	HMDB
4-amino-2-METHYL-1-naphthol hci	HMDB
4-amino-2-Methylnaphthol hydrochloride	HMDB
4-Hydroxy-3-methyl-1-naphthylammonium chloride	HMDB
Synkamin hydrochloride	HMDB
Vitamin K5	HMDB
Vitamin K5 hydrochloride	HMDB
4-Amino-2-methyl-1-naphthol	MeSH

Chemical Formula

C₁₁H₁₁NO

Average Molecular Mass

173.211 g/mol

Monoisotopic Mass

173.084 g/mol

CAS Registry Number

83-70-5

IUPAC Name

4-amino-2-methylnaphthalen-1-ol

Traditional Name

4-amino-2-methylnaphthalen-1-ol

SMILES

CC1=C(O)C2=CC=CC=C2C(N)=C1

InChI Identifier

InChI=1S/C11H11NO/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,13H,12H2,1H3

InChI Key

UGQFCTZXVAPVCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthols and derivatives

Direct Parent

Naphthols and derivatives

Alternative Parents

Substituents

1-naphthol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
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	0.56 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.38	ChemAxon
pKa (Strongest Basic)	5.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	54.23 m³·mol⁻¹	ChemAxon
Polarizability	18.99 Å³	ChemAxon
Number of Rings	2	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-0900000000-6677c2f4f2ad22c0082c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ec-7890000000-1b00de3c036af1a480dc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-0900000000-32a317e92f65cb346309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-0900000000-0f9658734f5e9a49bf8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1900000000-99337b7ed86fcc70d9f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f41821de00def2a3dd2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-facff9937db0e20a348c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-0900000000-e8d4f8a39e289fb6d764	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-4c1ad417189eea157a87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-3153ae705b940a890d19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0200-9500000000-220ac355fe481206396c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-911e02e0c3fb31dd9b95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ab9-0900000000-630b5a4805b79a21ac35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-5900000000-4ae6d66e97b26429e884	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

HMDB0032887

FooDB ID

FDB010869

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

4-Amino-2-methyl-1-naphthol

Chemspider ID

6497

ChEBI ID

Not Available

PubChem Compound ID

6754

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.

4-Amino-2-methyl-1-naphthol (CHEM027195)

Structure for CHEM027195: 4-Amino-2-methyl-1-naphthol