ChemFOnt: Showing chemical card for 4,6,8-trihydroxyquinoline-2-carboxylic acid (CFc000143200)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:28 UTC

Chemfont ID

CFc000143200

Molecule Identification

Common Name

4,6,8-trihydroxyquinoline-2-carboxylic acid

Definition

4,6,8-trihydroxyquinoline-2-carboxylic acid belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group. 4,6,8-trihydroxyquinoline-2-carboxylic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,6,8-Trihydroxyquinoline-2-carboxylate	Generator

Chemical Formula

C₁₀H₇NO₅

Average Molecular Weight

221.168

Monoisotopic Molecular Weight

221.032422329

IUPAC Name

4,6,8-trihydroxyquinoline-2-carboxylic acid

Traditional Name

4,6,8-trihydroxyquinoline-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(O)=C2C=C(O)C=C(O)C2=N1

InChI Identifier

InChI=1S/C10H7NO5/c12-4-1-5-7(13)3-6(10(15)16)11-9(5)8(14)2-4/h1-3,12,14H,(H,11,13)(H,15,16)

InChI Key

OGFDYUBEXUNCNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Hydroxyquinolines

Direct Parent

Hydroxyquinolines

Alternative Parents

Substituents

Dihydroxyquinoline
Quinoline-2-carboxylic acid
Hydroxyquinoline
8-hydroxyquinoline
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Hydroxypyridine
Benzenoid
Pyridine
Heteroaromatic compound
Carboxylic acid
Polyol
Carboxylic acid derivative
Azacycle
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.06 g/L	ALOGPS
logP	1.61	ALOGPS
logP	-0.43	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	13.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.88 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	52.81 m³·mol⁻¹	ChemAxon
Polarizability	20.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162792

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54148711

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,6,8-trihydroxyquinoline-2-carboxylic acid (CFc000143200)

MOL for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

3D MOL for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

3D SDF for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

3D-SDF for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

PDB for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

3D PDB for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

SMILES for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

INCHI for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

Structure for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)

3D Structure for CFc000143200 (4,6,8-trihydroxyquinoline-2-carboxylic acid)