6-bromo-1H-imidazo[4,5-c]pyridine

• ChemBase ID: 89165
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n1c(cc2c(c1)nc[nH]2)Br
• Canonical SMILES: Brc1ncc2c(c1)[nH]cn2
• InChI: InChI=1S/C6H4BrN3/c7-6-1-4-5(2-8-6)10-3-9-4/h1-3H,(H,9,10)
• InChIKey: PIOVHWCIWRDULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 6-bromo-1H-imidazo[4,5-c]pyridine
• Synonyms: 6-Bromo-5-azabenzimidazole; 6-Bromo-1H-imidazo[4,5-c]pyridine

Database IDs

• CAS Number: 1312440-90-6
• MDL Number: MFCD19288874
• PubChem SID: 162076049
• PubChem CID: 59636340

CALCULATED PROPERTIES

• Acid pKa: 10.697918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85613275
• LogD (pH = 7.4): 1.0133381
• Log P: 1.0161062
• Molar Refractivity: 41.2766 cm^3
• Polarizability: 16.604807 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive