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

• ChemBase ID: 45034
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: [nH]1c(=O)[nH]c2c1ncc(c2)Br
• Canonical SMILES: Brc1cc2[nH]c(=O)[nH]c2nc1
• InChI: InChI=1S/C6H4BrN3O/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)
• InChIKey: VHCRLTJPUNUZRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 6-bromo-1H,3H-imidazo[4,5-b]pyridin-2-one
• Synonyms: 6-Bromo-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one; 6-Bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one

Database IDs

• CAS Number: 148038-83-9
• MDL Number: MFCD00763285
• PubChem SID: 162049797
• PubChem CID: 1924413

CALCULATED PROPERTIES

• Acid pKa: 10.731976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2909049
• LogD (pH = 7.4): 1.2907544
• Log P: 1.2909471
• Molar Refractivity: 45.7742 cm^3
• Polarizability: 15.929532 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 350 °C; >350°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%