ChemFOnt: Showing chemical card for 2,5-dihydroxy-3-methylbenzoic acid (CFc000164384)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:56:00 UTC

Chemfont ID

CFc000164384

Molecule Identification

Common Name

2,5-dihydroxy-3-methylbenzoic acid

Definition

3-Methylgentisic acid, also known as 3-methylgentisate, 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. 3-Methylgentisic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methylgentisate	Generator

Chemical Formula

C₈H₈O₄

Average Molecular Weight

168.148

Monoisotopic Molecular Weight

168.042258738

IUPAC Name

2,5-dihydroxy-3-methylbenzoic acid

Traditional Name

2,5-dihydroxy-3-methylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(C(O)=O)=C1O

InChI Identifier

InChI=1S/C8H8O4/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)

InChI Key

ZBVPYEQOYJWSJW-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

Dihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid
Benzoyl
Hydroquinone
M-cresol
O-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.41 g/L	ALOGPS
logP	1.46	ALOGPS
logP	2.19	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.32 m³·mol⁻¹	ChemAxon
Polarizability	15.87 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

HMDB0184096

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

14402033

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-dihydroxy-3-methylbenzoic acid (CFc000164384)

MOL for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

3D MOL for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

3D SDF for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

3D-SDF for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

PDB for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

3D PDB for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

SMILES for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

INCHI for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

Structure for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)

3D Structure for CFc000164384 (2,5-dihydroxy-3-methylbenzoic acid)