ChemFOnt: Showing chemical card for 2-Chloro-6-(2-methoxyphenyl)nicotinic acid (CFc000224592)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:12 UTC

Chemfont ID

CFc000224592

Molecule Identification

Common Name

2-Chloro-6-(2-methoxyphenyl)nicotinic acid

Definition

2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-6-(2-methoxyphenyl)pyridine-3-carboxylate	Generator
2-Chloro-6-(2-methoxyphenyl)nicotinate	Generator
2-Methylthiazolidine-4-carboxylic acid	MeSH
L-2-Methylthiazolidine-4-carboxylic acid	MeSH
MTCA CPD	MeSH

Chemical Formula

C₁₃H₁₀ClNO₃

Average Molecular Weight

263.68

Monoisotopic Molecular Weight

263.0349209

IUPAC Name

2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid

Traditional Name

2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C1=NC(Cl)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C13H10ClNO3/c1-18-11-5-3-2-4-8(11)10-7-6-9(13(16)17)12(14)15-10/h2-7H,1H3,(H,16,17)

InChI Key

GSADYPSKQPUONA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
2-halopyridine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous halide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen 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	0.37 g/L	ALOGPS
logP	2.92	ALOGPS
logP	3.11	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.25 m³·mol⁻¹	ChemAxon
Polarizability	25.52 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

HMDB0245056

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

723573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

828504

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Chloro-6-(2-methoxyphenyl)nicotinic acid (CFc000224592)

MOL for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D MOL for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D SDF for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D-SDF for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

PDB for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D PDB for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

SMILES for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

INCHI for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

Structure for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D Structure for CFc000224592 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)