ChemFOnt: Showing chemical card for 3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid (CFc000136782)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:33 UTC

Chemfont ID

CFc000136782

Molecule Identification

Common Name

3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid

Definition

3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring. Based on a literature review very few articles have been published on 3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(1H-Imidazol-5-yl)oxirane-2-carboxylate	Generator

Chemical Formula

C₆H₆N₂O₃

Average Molecular Weight

154.125

Monoisotopic Molecular Weight

154.037842061

IUPAC Name

3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid

Traditional Name

3-(3H-imidazol-4-yl)oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1OC1C1=CN=CN1

InChI Identifier

InChI=1S/C6H6N2O3/c9-6(10)5-4(11-5)3-1-7-2-8-3/h1-2,4-5H,(H,7,8)(H,9,10)

InChI Key

HWAGDBQLTSLVSY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazolyl carboxylic acids and derivatives. These are organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Imidazolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Imidazolyl carboxylic acid derivative
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	188 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-1.6	ChemAxon
logS	0.09	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	33.99 m³·mol⁻¹	ChemAxon
Polarizability	13.64 Å³	ChemAxon
Number of Rings	2	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

HMDB0156374

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid (CFc000136782)

MOL for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

3D MOL for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

3D SDF for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

3D-SDF for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

PDB for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

3D PDB for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

SMILES for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

INCHI for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

Structure for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)

3D Structure for CFc000136782 (3-(1H-imidazol-5-yl)oxirane-2-carboxylic acid)