ChemFOnt: Showing chemical card for N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid (CFc000040475)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:59 UTC

Chemfont ID

CFc000040475

Molecule Identification

Common Name

N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid

Definition

N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid belongs to the family of Aminobenzoic Acid Derivatives. These are organic compounds containing a benzoic acid moiety with an amine group attached to the benzene ring.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2-Hydroxymethyl-3-chlorophenyl)anthranilate	Generator
N-3-CL-2-HMPA	HMDB
2-{[3-chloro-2-(hydroxymethyl)phenyl]amino}benzoate	Generator
N-(3-Chloro-2-hydroxymethylphenyl)anthranilic acid	MeSH

Chemical Formula

C₁₄H₁₂ClNO₃

Average Molecular Weight

277.703

Monoisotopic Molecular Weight

277.050570962

IUPAC Name

2-{[3-chloro-2-(hydroxymethyl)phenyl]amino}benzoic acid

Traditional Name

2-{[3-chloro-2-(hydroxymethyl)phenyl]amino}benzoic acid

CAS Registry Number

Not Available

SMILES

OCC1=C(NC2=CC=CC=C2C(O)=O)C=CC=C1Cl

InChI Identifier

InChI=1S/C14H12ClNO3/c15-11-5-3-7-13(10(11)8-17)16-12-6-2-1-4-9(12)14(18)19/h1-7,16-17H,8H2,(H,18,19)

InChI Key

BMLZYLYIEWXTCM-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
Benzoic acid
Benzoyl
Benzyl alcohol
Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Vinylogous amide
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Primary alcohol
Aromatic alcohol
Alcohol
Organohalogen compound
Organochloride
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060008)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.54	ALOGPS
logP	4.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.42 m³·mol⁻¹	ChemAxon
Polarizability	27.21 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

HMDB0060008

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

53703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid (CFc000040475)

MOL for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

3D MOL for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

3D SDF for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

3D-SDF for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

PDB for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

3D PDB for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

SMILES for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

INCHI for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

Structure for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)

3D Structure for CFc000040475 (N-(2-hydroxymethyl-3-chlorophenyl)anthranilic acid)