4H-imidazo[4,5-c]pyridin-4-one

• ChemBase ID: 291906
• Molecular Formular: C6H3N3O
• Molecular Mass: 133.10752
• Monoisotopic Mass: 133.02761173
• SMILES: O=C1C2=NC=NC2=CC=N1
• Canonical SMILES: O=C1N=CC=C2C1=NC=N2
• InChI: InChI=1S/C6H3N3O/c10-6-5-4(1-2-7-6)8-3-9-5/h1-3H
• InChIKey: PPNFWYUJXHAZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-imidazo[4,5-c]pyridin-4-one
• IUPAC Traditional name: imidazo[4,5-c]pyridin-4-one
• Synonyms: 4H-Imidazo[4,5-c]pyridin-4-one

Database IDs

• CAS Number: 3243-24-1
• MDL Number: MFCD00186962
• PubChem SID: 180677437
• PubChem CID: 22490300

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.86507535
• LogD (pH = 7.4): -0.8650731
• Log P: -0.8650731
• Molar Refractivity: 35.5993 cm^3
• Polarizability: 12.388126 Å^3
• Polar Surface Area: 54.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%