5-chloro-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

• ChemBase ID: 64907
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: c1c(nc2c(c1)[nH]c(=O)[nH]2)Cl
• Canonical SMILES: Clc1ccc2c(n1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C6H4ClN3O/c7-4-2-1-3-5(9-4)10-6(11)8-3/h1-2H,(H2,8,9,10,11)
• InChIKey: XJFIKRXIJXAJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 5-chloro-1H,3H-imidazo[4,5-b]pyridin-2-one
• Synonyms: 5-Chloro-1H-imidazo[4,5-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 40851-98-7
• MDL Number: MFCD06659688
• PubChem SID: 162030646
• PubChem CID: 20587804

CALCULATED PROPERTIES

• Acid pKa: 10.691708
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3464135
• LogD (pH = 7.4): 1.3462056
• Log P: 1.3464164
• Molar Refractivity: 44.0175 cm^3
• Polarizability: 14.915872 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%