ChemFOnt: Showing chemical card for Pamoic acid (CFc000220545)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:43 UTC

Chemfont ID

CFc000220545

Molecule Identification

Common Name

Pamoic acid

Definition

Pamoic acid, also known as pamoate, 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. Pamoic acid is considered to be a practically insoluble (in water) and relatively neutral molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pamoate	Generator
4-[(3-Formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate	HMDB

Chemical Formula

C₂₃H₁₆O₅

Average Molecular Weight

372.376

Monoisotopic Molecular Weight

372.099773615

IUPAC Name

4-[(3-formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

Traditional Name

4-[(3-formyl-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(C=O)=CC3=CC=CC=C23)=C1O

InChI Identifier

InChI=1S/C23H16O5/c24-12-15-9-13-5-1-3-7-16(13)18(21(15)25)11-19-17-8-4-2-6-14(17)10-20(22(19)26)23(27)28/h1-10,12,25-26H,11H2,(H,27,28)

InChI Key

VQGWKFPKDOOFGL-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
2-naphthol
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl-aldehyde
Phenol
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0240282)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	4.54	ALOGPS
logP	6.11	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.68	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.5 m³·mol⁻¹	ChemAxon
Polarizability	37.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240282

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74854238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pamoic acid

METLIN ID

Not Available

PubChem Compound

77846931

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pamoic acid (CFc000220545)

MOL for CFc000220545 (Pamoic acid)

3D MOL for CFc000220545 (Pamoic acid)

3D SDF for CFc000220545 (Pamoic acid)

3D-SDF for CFc000220545 (Pamoic acid)

PDB for CFc000220545 (Pamoic acid)

3D PDB for CFc000220545 (Pamoic acid)

SMILES for CFc000220545 (Pamoic acid)

INCHI for CFc000220545 (Pamoic acid)

Structure for CFc000220545 (Pamoic acid)

3D Structure for CFc000220545 (Pamoic acid)