ChemFOnt: Showing chemical card for 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid (CFc000237580)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:03 UTC

Chemfont ID

CFc000237580

Molecule Identification

Common Name

4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid

Definition

4-(2-aminopropyl)-1H-imidazole-1-carboxylic acid belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group. Based on a literature review very few articles have been published on 4-(2-aminopropyl)-1H-imidazole-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-Aminopropyl)-1H-imidazole-1-carboxylate	Generator
4-[(2R)-2-Aminopropyl]imidazole-1-carboxylate	Generator

Chemical Formula

C₇H₁₁N₃O₂

Average Molecular Weight

169.184

Monoisotopic Molecular Weight

169.085126606

IUPAC Name

4-(2-aminopropyl)-1H-imidazole-1-carboxylic acid

Traditional Name

4-(2-aminopropyl)imidazole-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H11N3O2/c1-5(8)2-6-3-10(4-9-6)7(11)12/h3-5H,2,8H2,1H3,(H,11,12)

InChI Key

GLRQGTZENDHUNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Carbonylimidazoles

Alternative Parents

Substituents

Aralkylamine
Imidazole-1-carbonyl group
N-substituted imidazole
Heteroaromatic compound
Carbonic acid derivative
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
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	8.47 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.8	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.38	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.21 m³·mol⁻¹	ChemAxon
Polarizability	17.02 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

HMDB0258056

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 4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid (CFc000237580)

MOL for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

3D MOL for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

3D SDF for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

3D-SDF for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

PDB for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

3D PDB for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

SMILES for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

INCHI for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

Structure for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)

3D Structure for CFc000237580 (4-[(2R)-2-Aminopropyl]imidazole-1-carboxylic acid)