ChemFOnt: Showing chemical card for 4-(methylamino)benzoic acid (CFc000156542)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:37 UTC

Chemfont ID

CFc000156542

Molecule Identification

Common Name

4-(methylamino)benzoic acid

Definition

4-(Methylamino)benzoic acid belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. 4-(Methylamino)benzoic acid is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Methylamino)benzoate	Generator
p-Methylaminobenzoic acid	MeSH
4-Methylaminobenzoic acid	MeSH

Chemical Formula

C₈H₉NO₂

Average Molecular Weight

151.1626

Monoisotopic Molecular Weight

151.063328537

IUPAC Name

4-(methylamino)benzoic acid

Traditional Name

N-methyl-4-aminobenzoate

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

InChI Key

ZVIDMSBTYRSMAR-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
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aminobenzoic acid (CHEBI:7308 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.74 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.93	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	3.09	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.51 m³·mol⁻¹	ChemAxon
Polarizability	15.59 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

HMDB0176134

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

C03522

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66345

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-(methylamino)benzoic acid (CFc000156542)

MOL for CFc000156542 (4-(methylamino)benzoic acid)

3D MOL for CFc000156542 (4-(methylamino)benzoic acid)

3D SDF for CFc000156542 (4-(methylamino)benzoic acid)

3D-SDF for CFc000156542 (4-(methylamino)benzoic acid)

PDB for CFc000156542 (4-(methylamino)benzoic acid)

3D PDB for CFc000156542 (4-(methylamino)benzoic acid)

SMILES for CFc000156542 (4-(methylamino)benzoic acid)

INCHI for CFc000156542 (4-(methylamino)benzoic acid)

Structure for CFc000156542 (4-(methylamino)benzoic acid)

3D Structure for CFc000156542 (4-(methylamino)benzoic acid)