ChemFOnt: Showing chemical card for Benzoic acid, 2-(acetyloxy)-5-amino- (CFc000227234)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:08 UTC

Chemfont ID

CFc000227234

Molecule Identification

Common Name

Benzoic acid, 2-(acetyloxy)-5-amino-

Definition

Benzoic acid, 2-(acetyloxy)-5-amino-, also known as acetyl-5-asa or acetyl-5-aminosalicylic acid, belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid. Based on a literature review very few articles have been published on Benzoic acid, 2-(acetyloxy)-5-amino-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acetyl-5-asa	HMDB
Acetyl-5-aminosalicylic acid	HMDB

Chemical Formula

C₉H₉NO₄

Average Molecular Weight

195.174

Monoisotopic Molecular Weight

195.053157774

IUPAC Name

2-(acetyloxy)-5-aminobenzoic acid

Traditional Name

2-(acetyloxy)-5-aminobenzoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(C=C(N)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H9NO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,10H2,1H3,(H,12,13)

InChI Key

PNKIVCMRLDCYJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylsalicylic acids

Alternative Parents

Substituents

Acylsalicylic acid
Aminobenzoic acid
Aminobenzoic acid or derivatives
Phenol ester
Benzoic acid
Phenoxy compound
Benzoyl
Aniline or substituted anilines
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.46 g/L	ALOGPS
logP	1.49	ALOGPS
logP	0.072	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	2.92	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.15 m³·mol⁻¹	ChemAxon
Polarizability	18.28 Å³	ChemAxon
Number of Rings	1	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

HMDB0247698

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10702087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13140652

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzoic acid, 2-(acetyloxy)-5-amino- (CFc000227234)

MOL for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

3D MOL for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

3D SDF for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

3D-SDF for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

PDB for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

3D PDB for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

SMILES for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

INCHI for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

Structure for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)

3D Structure for CFc000227234 (Benzoic acid, 2-(acetyloxy)-5-amino-)