ChemFOnt: Showing chemical card for 2-(4-Methyl-1H-imidazol-2-yl)acetic acid (CFc000237140)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:15 UTC

Chemfont ID

CFc000237140

Molecule Identification

Common Name

2-(4-Methyl-1H-imidazol-2-yl)acetic acid

Definition

2-(5-methyl-1H-imidazol-2-yl)acetic 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 2-(5-methyl-1H-imidazol-2-yl)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(5-Methyl-1H-imidazol-2-yl)acetate	Generator
2-(4-Methyl-1H-imidazol-2-yl)acetate	Generator

Chemical Formula

C₆H₈N₂O₂

Average Molecular Weight

140.142

Monoisotopic Molecular Weight

140.058577506

IUPAC Name

2-(5-methyl-1H-imidazol-2-yl)acetic acid

Traditional Name

(4-methyl-3H-imidazol-2-yl)acetic acid

CAS Registry Number

Not Available

SMILES

CC1=CN=C(CC(O)=O)N1

InChI Identifier

InChI=1S/C6H8N2O2/c1-4-3-7-5(8-4)2-6(9)10/h3H,2H2,1H3,(H,7,8)(H,9,10)

InChI Key

TXOZDSSNPJVBHO-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
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	20.3 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-1.2	ChemAxon
logS	-0.84	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	7.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.95 m³·mol⁻¹	ChemAxon
Polarizability	13.77 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

HMDB0257616

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13963622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18926164

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-Methyl-1H-imidazol-2-yl)acetic acid (CFc000237140)

MOL for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

3D MOL for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

3D SDF for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

3D-SDF for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

PDB for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

3D PDB for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

SMILES for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

INCHI for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

Structure for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)

3D Structure for CFc000237140 (2-(4-Methyl-1H-imidazol-2-yl)acetic acid)