ChemFOnt: Showing chemical card for 2,4-Dimethyl-1,3-oxazole-5-carboxylic acid (CFc000225229)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:25 UTC

Chemfont ID

CFc000225229

Molecule Identification

Common Name

2,4-Dimethyl-1,3-oxazole-5-carboxylic acid

Definition

2510-37-4 belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. Based on a literature review very few articles have been published on 2510-37-4.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dimethyl-1,3-oxazole-5-carboxylate	Generator

Chemical Formula

C₆H₇NO₃

Average Molecular Weight

141.126

Monoisotopic Molecular Weight

141.042593089

IUPAC Name

dimethyl-1,3-oxazole-5-carboxylic acid

Traditional Name

dimethyl-1,3-oxazole-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NC(C)=C(O1)C(O)=O

InChI Identifier

InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)

InChI Key

JLSFKHJNJFXGAB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

2,4,5-trisubstituted oxazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-oxazole
Heteroaromatic compound
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	24.8 g/L	ALOGPS
logP	0.73	ALOGPS
logP	-0.25	ChemAxon
logS	-0.76	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	4.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.33 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	32.93 m³·mol⁻¹	ChemAxon
Polarizability	13.59 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

HMDB0245693

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

963176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1132979

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Dimethyl-1,3-oxazole-5-carboxylic acid (CFc000225229)

MOL for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

3D MOL for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

3D SDF for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

3D-SDF for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

PDB for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

3D PDB for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

SMILES for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

INCHI for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

Structure for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)

3D Structure for CFc000225229 (2,4-Dimethyl-1,3-oxazole-5-carboxylic acid)