ChemFOnt: Showing chemical card for 2-(hydroxyamino)benzoic acid (CFc000144449)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:35 UTC

Chemfont ID

CFc000144449

Molecule Identification

Common Name

2-(hydroxyamino)benzoic acid

Definition

2-(hydroxyamino)benzoic acid, also known as O-hydroxylaminobenzoate or N-(2-carboxyphenyl)hydroxylamine, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. 2-(hydroxyamino)benzoic acid is a moderately basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(2-Carboxyphenyl)hydroxylamine	ChEBI
N-Hydroxy-anthranilic acid	ChEBI
O-Hydroxylaminobenzoate	ChEBI
2-Hydroxylaminobenzoic acid	Kegg
N-Hydroxy-anthranilate	Generator
O-Hydroxylaminobenzoic acid	Generator
2-Hydroxylaminobenzoate	Generator
2-(Hydroxyamino)benzoate	Generator

Chemical Formula

C₇H₇NO₃

Average Molecular Weight

153.137

Monoisotopic Molecular Weight

153.042593089

IUPAC Name

2-(hydroxyamino)benzoic acid

Traditional Name

2-hydroxylaminobenzoic acid

CAS Registry Number

Not Available

SMILES

ONC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)

InChI Key

JKRIWPXSEMPTNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
N-phenylhydroxylamine
1-hydroxylamino, 4-unsubstituted benzenoid
1-hydroxylamino, 2-unsubstituted benzenoid
Benzoyl
Arylhydroxamate
Vinylogous amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
N-organohydroxylamine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxylamines (CHEBI:25618 )
aminobenzoic acid (CHEBI:25618 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.29 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.79	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.74	ChemAxon
pKa (Strongest Basic)	2.84	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	2	ChemAxon
Refractivity	40.3 m³·mol⁻¹	ChemAxon
Polarizability	14.29 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

HMDB0164041

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00007557

Chemspider ID

Not Available

KEGG Compound ID

C16235

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

349497

PDB ID

Not Available

ChEBI ID

25618

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(hydroxyamino)benzoic acid (CFc000144449)

MOL for CFc000144449 (2-(hydroxyamino)benzoic acid)

3D MOL for CFc000144449 (2-(hydroxyamino)benzoic acid)

3D SDF for CFc000144449 (2-(hydroxyamino)benzoic acid)

3D-SDF for CFc000144449 (2-(hydroxyamino)benzoic acid)

PDB for CFc000144449 (2-(hydroxyamino)benzoic acid)

3D PDB for CFc000144449 (2-(hydroxyamino)benzoic acid)

SMILES for CFc000144449 (2-(hydroxyamino)benzoic acid)

INCHI for CFc000144449 (2-(hydroxyamino)benzoic acid)

Structure for CFc000144449 (2-(hydroxyamino)benzoic acid)

3D Structure for CFc000144449 (2-(hydroxyamino)benzoic acid)