ChemFOnt: Showing chemical card for 4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid (CFc000225825)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:34 UTC

Chemfont ID

CFc000225825

Molecule Identification

Common Name

4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid

Definition

4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on 4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyrate	Generator

Chemical Formula

C₁₁H₁₁N₃O₃

Average Molecular Weight

233.227

Monoisotopic Molecular Weight

233.080041226

IUPAC Name

4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

Traditional Name

4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCC1=NC(=NO1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C11H11N3O3/c15-10(16)6-3-5-9-13-11(14-17-9)8-4-1-2-7-12-8/h1-2,4,7H,3,5-6H2,(H,15,16)

InChI Key

BWRRWBIBNBVHQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
1,2,4-oxadiazole
Azole
Oxadiazole
Heteroaromatic compound
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.88 g/L	ALOGPS
logP	0.66	ALOGPS
logP	1.73	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.49 m³·mol⁻¹	ChemAxon
Polarizability	23.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246289

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2085196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2806704

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid (CFc000225825)

MOL for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

3D MOL for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

3D SDF for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

3D-SDF for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

PDB for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

3D PDB for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

SMILES for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

INCHI for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

Structure for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)

3D Structure for CFc000225825 (4-(3-Pyridin-2-yl-[1,2,4]oxadiazol-5-yl)-butyric acid)