ChemFOnt: Showing chemical card for Pyridine-3,5-dicarboxylic acid (CFc000236490)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:03 UTC

Chemfont ID

CFc000236490

Molecule Identification

Common Name

Pyridine-3,5-dicarboxylic acid

Definition

dinicotinic acid, also known as 5-carboxynicotinate or dinicotinate, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on dinicotinic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Pyridinedicarboxylic acid	ChEBI
5-Carboxynicotinic acid	ChEBI
3,5-Pyridinedicarboxylate	Generator
5-Carboxynicotinate	Generator
Dinicotinate	Generator
Pyridine-3,5-dicarboxylate	Generator

Chemical Formula

C₇H₅NO₄

Average Molecular Weight

167.12

Monoisotopic Molecular Weight

167.021857645

IUPAC Name

pyridine-3,5-dicarboxylic acid

Traditional Name

3,5-pyridinedicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(=CN=C1)C(O)=O

InChI Identifier

InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)

InChI Key

MPFLRYZEEAQMLQ-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
Dicarboxylic acid or derivatives
Heteroaromatic compound
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridinedicarboxylic acid (CHEBI:46875 )

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	3.61 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	0.071	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	38.41 m³·mol⁻¹	ChemAxon
Polarizability	14.4 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

HMDB0256966

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9939

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dinicotinic acid

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

46875

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pyridine-3,5-dicarboxylic acid (CFc000236490)

MOL for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

3D MOL for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

3D SDF for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

3D-SDF for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

PDB for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

3D PDB for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

SMILES for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

INCHI for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

Structure for CFc000236490 (Pyridine-3,5-dicarboxylic acid)

3D Structure for CFc000236490 (Pyridine-3,5-dicarboxylic acid)