6-bromo-4H-imidazo[4,5-b]pyridine

• ChemBase ID: 63371
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12cc(Br)c[nH]c1ncn2
• Canonical SMILES: Brc1cc2ncnc2[nH]c1
• InChI: InChI=1S/C6H4BrN3/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H,(H,8,9,10)
• InChIKey: XPHWCAKVRKUXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-4H-imidazo[4,5-b]pyridine
• Synonyms: 6-Bromo-4H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 28279-49-4
• MDL Number: MFCD08706033
• PubChem SID: 162029110
• PubChem CID: 911578

CALCULATED PROPERTIES

• Acid pKa: 8.025122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.669316
• LogD (pH = 7.4): 1.5819823
• Log P: 1.6705625
• Molar Refractivity: 41.0122 cm^3
• Polarizability: 15.947737 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%