ChemFOnt: Showing chemical card for 4-Acetylimidazo[4,5-c]pyridine (CFc000015905)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:15 UTC

Chemfont ID

CFc000015905

Molecule Identification

Common Name

4-Acetylimidazo[4,5-c]pyridine

Definition

4-Acetylimidazo[4,5-c]pyridine is maillard produced derived from histidine and glucos

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(1H-imidazo[4,5-c]Pyridin-4-yl)ethanone, 9ci	HMDB
2-acetylpyrido[3,4-D]Imidazole (incorr.)	HMDB

Chemical Formula

C₈H₇N₃O

Average Molecular Weight

161.1607

Monoisotopic Molecular Weight

161.058911861

IUPAC Name

1-{3H-imidazo[4,5-c]pyridin-4-yl}ethan-1-one

Traditional Name

1-{3H-imidazo[4,5-c]pyridin-4-yl}ethanone

CAS Registry Number

146874-38-6

SMILES

CC(=O)C1=NC=CC2=C1NC=N2

InChI Identifier

InChI=1S/C8H7N3O/c1-5(12)7-8-6(2-3-9-7)10-4-11-8/h2-4H,1H3,(H,10,11)

InChI Key

WTOOGKIOBGXDDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazo-[4,5-c]pyridines. These are organic heterocyclic compounds containing an imidazo-[4,5-c]pyridine ring system. Imidazo-[4,5-c]pyridine consists of an imidazole ring fused to a pyridine, so that the three ring nitrogen atoms are at the 1-, 2-, and 5-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyridines

Sub Class

Imidazo-[4,5-c]pyridines

Direct Parent

Imidazo-[4,5-c]pyridines

Alternative Parents

Substituents

Imidazo-[4,5-c]pyridine
Aryl alkyl ketone
Aryl ketone
Pyridine
Azole
Imidazole
Heteroaromatic compound
Ketone
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034888)
Cytoplasm (HMDB: HMDB0034888)

Source

Exogenous

Exogenous (HMDB: HMDB0034888)

Food

Food (HMDB: HMDB0034888)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034888)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.9 g/L	ALOGPS
logP	0.42	ALOGPS
logP	-0.015	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	4.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.64 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.84 m³·mol⁻¹	ChemAxon
Polarizability	15.76 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

HMDB0034888

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013464

KNApSAcK ID

Not Available

Chemspider ID

501779

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

577206

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Acetylimidazo[4,5-c]pyridine (CFc000015905)

MOL for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

3D MOL for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

3D SDF for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

3D-SDF for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

PDB for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

3D PDB for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

SMILES for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

INCHI for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

Structure for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)

3D Structure for CFc000015905 (4-Acetylimidazo[4,5-c]pyridine)