ChemFOnt: Showing chemical card for 3-Amino-5-hydroxybenzoic acid (CFc000284457)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:39 UTC

Chemfont ID

CFc000284457

Molecule Identification

Common Name

3-Amino-5-hydroxybenzoic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Ahba	ChEBI
AHBA	ChEBI
3-Amino-5-hydroxybenzoate	Generator

Chemical Formula

C₇H₇NO₃

Average Molecular Weight

153.137

Monoisotopic Molecular Weight

153.042593089

IUPAC Name

3-amino-5-hydroxybenzoic acid

Traditional Name

AHBA

CAS Registry Number

76045-71-1

SMILES

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

InChI Identifier

InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)

InChI Key

QPEJHSFTZVMSJH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Aminobenzoic acid
Aminobenzoic acid or derivatives
Hydroxybenzoic acid
Benzoic acid
M-aminophenol
Aminophenol
Aniline or substituted anilines
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:29507 )
aminobenzoic acid (CHEBI:29507 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.1 g/L	ALOGPS
logP	0.63	ALOGPS
logP	0.34	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	2.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40 m³·mol⁻¹	ChemAxon
Polarizability	14.37 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

Not Available

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

C12107

BioCyc ID

CPD-10231

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127115

PDB ID

Not Available

ChEBI ID

29507

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Amino-5-hydroxybenzoic acid (CFc000284457)

MOL for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

3D MOL for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

3D SDF for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

3D-SDF for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

PDB for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

3D PDB for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

SMILES for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

INCHI for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

Structure for CFc000284457 (3-Amino-5-hydroxybenzoic acid)

3D Structure for CFc000284457 (3-Amino-5-hydroxybenzoic acid)