ChemFOnt: Showing chemical card for 1-Hydroxy-2-naphthoic acid (CFc000223428)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:04 UTC

Chemfont ID

CFc000223428

Molecule Identification

Common Name

1-Hydroxy-2-naphthoic acid

Definition

1-hydroxy-2-naphthoic acid, also known as 1-naphthol-2-carboxylic acid or 2-carboxy-1-naphthol, belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1-hydroxy-2-naphthoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-hydroxy-2-naphthoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxy-2-naphthalenecarboxylic acid	ChEBI
1-Naphthol-2-carboxylic acid	ChEBI
2-Carboxy-1-naphthol	ChEBI
1-Hydroxy-2-naphthalenecarboxylate	Generator
1-Naphthol-2-carboxylate	Generator
1-Hydroxy-2-naphthoate	Generator
1-Hydroxy-2-naphthoic acid, monosodium salt	MeSH

Chemical Formula

C₁₁H₈O₃

Average Molecular Weight

188.1794

Monoisotopic Molecular Weight

188.047344122

IUPAC Name

1-hydroxynaphthalene-2-carboxylic acid

Traditional Name

1-hydroxy-2-naphthoic acid

CAS Registry Number

86-48-6

SMILES

OC(=O)C1=C(O)C2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)

InChI Key

SJJCQDRGABAVBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
1-naphthol
Salicylic acid or derivatives
Hydroxybenzoic acid
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthols (CHEBI:36108 )
hydroxy monocarboxylic acid (CHEBI:36108 )
naphthoic acid (CHEBI:36108 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.97	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.75 m³·mol⁻¹	ChemAxon
Polarizability	18.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6583

KEGG Compound ID

C03203

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6844

PDB ID

Not Available

ChEBI ID

36108

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Hydroxy-2-naphthoic acid (CFc000223428)

MOL for CFc000223428 (1-Hydroxy-2-naphthoic acid)

3D MOL for CFc000223428 (1-Hydroxy-2-naphthoic acid)

3D SDF for CFc000223428 (1-Hydroxy-2-naphthoic acid)

3D-SDF for CFc000223428 (1-Hydroxy-2-naphthoic acid)

PDB for CFc000223428 (1-Hydroxy-2-naphthoic acid)

3D PDB for CFc000223428 (1-Hydroxy-2-naphthoic acid)

SMILES for CFc000223428 (1-Hydroxy-2-naphthoic acid)

INCHI for CFc000223428 (1-Hydroxy-2-naphthoic acid)

Structure for CFc000223428 (1-Hydroxy-2-naphthoic acid)

3D Structure for CFc000223428 (1-Hydroxy-2-naphthoic acid)