ChemFOnt: Showing chemical card for 2-Naphthoic acid (CFc000224785)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:35 UTC

Chemfont ID

CFc000224785

Molecule Identification

Common Name

2-Naphthoic acid

Definition

2-naphthoic acid, also known as b-naphthoate, 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. 2-naphthoic acid exists in all living organisms, ranging from bacteria to humans. 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 very few articles have been published on 2-naphthoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Naphthalenecarboxylic acid	ChEBI
beta-Naphthoic acid	ChEBI
Isonaphthoic acid	ChEBI
2-Naphthalenecarboxylate	Generator
b-Naphthoate	Generator
b-Naphthoic acid	Generator
beta-Naphthoate	Generator
Β-naphthoate	Generator
Β-naphthoic acid	Generator
Isonaphthoate	Generator
2-Naphthoate	Generator
2-Naphthoic acid, copper (2+) salt	MeSH
2-Naphthoic acid, palladium (2+) salt	MeSH
2-Naphthoic acid, potassium salt	MeSH
2-Naphthoic acid, sodium salt	MeSH
2-Naphthoic acid hydride	MeSH
2-Naphthoic acid, ammonium salt	MeSH

Chemical Formula

C₁₁H₈O₂

Average Molecular Weight

172.18

Monoisotopic Molecular Weight

172.0524295

IUPAC Name

naphthalene-2-carboxylic acid

Traditional Name

β-naphthoic acid

CAS Registry Number

93-09-4

SMILES

OC(=O)C1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)

InChI Key

UOBYKYZJUGYBDK-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
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

naphthoic acid (CHEBI:36106 )

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	0.38 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.62	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.76 m³·mol⁻¹	ChemAxon
Polarizability	17.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245249

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00000736

Chemspider ID

6856

KEGG Compound ID

C14101

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

36106

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Naphthoic acid (CFc000224785)

MOL for CFc000224785 (2-Naphthoic acid)

3D MOL for CFc000224785 (2-Naphthoic acid)

3D SDF for CFc000224785 (2-Naphthoic acid)

3D-SDF for CFc000224785 (2-Naphthoic acid)

PDB for CFc000224785 (2-Naphthoic acid)

3D PDB for CFc000224785 (2-Naphthoic acid)

SMILES for CFc000224785 (2-Naphthoic acid)

INCHI for CFc000224785 (2-Naphthoic acid)

Structure for CFc000224785 (2-Naphthoic acid)

3D Structure for CFc000224785 (2-Naphthoic acid)