5-{[(4-fluorophenyl)methyl]amino}-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

• ChemBase ID: 169203
• Molecular Formular: C13H11FN4O
• Molecular Mass: 258.2510432
• Monoisotopic Mass: 258.09168921
• SMILES: c1c(nc2c(c1)[nH]c(=O)[nH]2)NCc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc2c(n1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C13H11FN4O/c14-9-3-1-8(2-4-9)7-15-11-6-5-10-12(17-11)18-13(19)16-10/h1-6H,7H2,(H3,15,16,17,18,19)
• InChIKey: GEBXVBUWZIPSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-fluorophenyl)methyl]amino}-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 5-{[(4-fluorophenyl)methyl]amino}-1H,3H-imidazo[4,5-b]pyridin-2-one
• Synonyms: 5-[[(4-Fluorophenyl)methyl]amino]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

Database IDs

• CAS Number: 951624-49-0
• PubChem SID: 162263335
• PubChem CID: 17036706

CALCULATED PROPERTIES

• Acid pKa: 10.727668
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4108205
• LogD (pH = 7.4): 2.4557965
• Log P: 2.4566052
• Molar Refractivity: 73.4877 cm^3
• Polarizability: 25.146793 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F595570

Flupirtine (F598510) impurity.