ChemFOnt: Showing chemical card for 2-Hydroxynicotinic acid (CFc000040189)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:32 UTC

Chemfont ID

CFc000040189

Molecule Identification

Common Name

2-Hydroxynicotinic acid

Definition

2-Hydroxynicotinic acid, also known as 2-hydroxypyridine-3-carboxylic acid, is a member of the class of compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 2-Hydroxynicotinic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 2-Hydroxynicotinic acid can be found in urine. 2-Hydroxynicotinic acid is a white to light yellow powder soluble in water. Its melting point is 258-261°C.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxynicotinate	Generator
1,2-Dihydro-2-oxo-3-pyridinecarboxylic acid	HMDB
1,2-Dihydro-2-oxonicotinic acid	HMDB
2-Hydroxy-3-carboxypyridine	HMDB
2-Hydroxypyridine-3-carboxylic acid	HMDB
2-oxo-1,2-Dihydropyridine-3-carboxylic acid	HMDB
2-oxo-1H-Pyridine-3-carboxylic acid	HMDB
2-Oxopyridine-3-carboxylic acid	HMDB
3-Carboxy-2-pyridone	HMDB
2-Hydroxypyridine-3-carboxylate	Generator
2-Hydroxynicotinic acid	MeSH

Chemical Formula

C₆H₅NO₃

Average Molecular Weight

139.1088

Monoisotopic Molecular Weight

139.026943031

IUPAC Name

2-oxo-1,2-dihydropyridine-3-carboxylic acid

Traditional Name

2-oxo-1H-pyridine-3-carboxylic acid

CAS Registry Number

609-71-2

SMILES

OC(=O)C1=CC=CNC1=O

InChI Identifier

InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)

InChI Key

UEYQJQVBUVAELZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Pyridine carboxylic acid
Dihydropyridine
Pyridinone
Hydropyridine
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 19754154)

Source

Exogenous

Exogenous (HMDB: HMDB0059710)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	18.7 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-0.4	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.12 m³·mol⁻¹	ChemAxon
Polarizability	12.16 Å³	ChemAxon
Number of Rings	1	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

HMDB0059710

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69114

PDB ID

Not Available

ChEBI ID

178513

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxynicotinic acid (CFc000040189)

MOL for CFc000040189 (2-Hydroxynicotinic acid)

3D MOL for CFc000040189 (2-Hydroxynicotinic acid)

3D SDF for CFc000040189 (2-Hydroxynicotinic acid)

3D-SDF for CFc000040189 (2-Hydroxynicotinic acid)

PDB for CFc000040189 (2-Hydroxynicotinic acid)

3D PDB for CFc000040189 (2-Hydroxynicotinic acid)

SMILES for CFc000040189 (2-Hydroxynicotinic acid)

INCHI for CFc000040189 (2-Hydroxynicotinic acid)

Structure for CFc000040189 (2-Hydroxynicotinic acid)

3D Structure for CFc000040189 (2-Hydroxynicotinic acid)