ChemFOnt: Showing chemical card for 4-Amino-2-chlorobenzoic acid (CFc000225876)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:39 UTC

Chemfont ID

CFc000225876

Molecule Identification

Common Name

4-Amino-2-chlorobenzoic acid

Definition

4-Amino-2-chlorobenzoic acid, also known as 2-chloro-4-aminobenzoic acid or 2-chloro-gaba, belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. Based on a literature review a small amount of articles have been published on 4-Amino-2-chlorobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-4-aminobenzoic acid	ChEBI
2-Chloro-p-aminobenzoic acid	ChEBI
O-Chloro-p-aminobenzoic acid	ChEBI
2-Chloro-4-aminobenzoate	Generator
2-Chloro-p-aminobenzoate	Generator
O-Chloro-p-aminobenzoate	Generator
4-Amino-2-chlorobenzoate	Generator
2-Chloro-gaba	HMDB

Chemical Formula

C₇H₆ClNO₂

Average Molecular Weight

171.58

Monoisotopic Molecular Weight

171.0087061

IUPAC Name

4-amino-2-chlorobenzoic acid

Traditional Name

4-amino-2-chlorobenzoic acid

CAS Registry Number

Not Available

SMILES

NC1=CC(Cl)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)

InChI Key

MBDUKNCPOPMRJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzoic acid
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
Halobenzoic acid
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous halide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:59472 )
aminobenzoic acid (CHEBI:59472 )

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	1.21 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.26	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.82 m³·mol⁻¹	ChemAxon
Polarizability	15.54 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

HMDB0246340

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17154

PDB ID

Not Available

ChEBI ID

59472

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Amino-2-chlorobenzoic acid (CFc000225876)

MOL for CFc000225876 (4-Amino-2-chlorobenzoic acid)

3D MOL for CFc000225876 (4-Amino-2-chlorobenzoic acid)

3D SDF for CFc000225876 (4-Amino-2-chlorobenzoic acid)

3D-SDF for CFc000225876 (4-Amino-2-chlorobenzoic acid)

PDB for CFc000225876 (4-Amino-2-chlorobenzoic acid)

3D PDB for CFc000225876 (4-Amino-2-chlorobenzoic acid)

SMILES for CFc000225876 (4-Amino-2-chlorobenzoic acid)

INCHI for CFc000225876 (4-Amino-2-chlorobenzoic acid)

Structure for CFc000225876 (4-Amino-2-chlorobenzoic acid)

3D Structure for CFc000225876 (4-Amino-2-chlorobenzoic acid)