ChemFOnt: Showing chemical card for 2-Aminonicotinic acid (CFc000042096)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:25 UTC

Chemfont ID

CFc000042096

Molecule Identification

Common Name

2-Aminonicotinic acid

Definition

2-Aminonicotinic acid belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Aminonicotinate	Generator

Chemical Formula

C₆H₆N₂O₂

Average Molecular Weight

138.124

Monoisotopic Molecular Weight

138.042927446

IUPAC Name

2-aminopyridine-3-carboxylic acid

Traditional Name

2-aminopyridine-3-carboxylic acid

CAS Registry Number

5345-47-1

SMILES

NC1=C(C=CC=N1)C(O)=O

InChI Identifier

InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)

InChI Key

KPIVDNYJNOPGBE-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

Pyridine carboxylic acid
Aminopyridine
Imidolactam
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aminonicotinic acid (CHEBI:68572 )
aminopyridine (CHEBI:68572 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061680)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	44.5 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-0.84	ChemAxon
logS	-0.49	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	6.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.21 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	36.17 m³·mol⁻¹	ChemAxon
Polarizability	12.66 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

HMDB0061680

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

72930

PDB ID

Not Available

ChEBI ID

68572

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Aminonicotinic acid (CFc000042096)

MOL for CFc000042096 (2-Aminonicotinic acid)

3D MOL for CFc000042096 (2-Aminonicotinic acid)

3D SDF for CFc000042096 (2-Aminonicotinic acid)

3D-SDF for CFc000042096 (2-Aminonicotinic acid)

PDB for CFc000042096 (2-Aminonicotinic acid)

3D PDB for CFc000042096 (2-Aminonicotinic acid)

SMILES for CFc000042096 (2-Aminonicotinic acid)

INCHI for CFc000042096 (2-Aminonicotinic acid)

Structure for CFc000042096 (2-Aminonicotinic acid)

3D Structure for CFc000042096 (2-Aminonicotinic acid)