6-bromo-2-methanesulfonyl-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 273628
• Molecular Formular: C7H6BrN3O2S
• Molecular Mass: 276.11044
• Monoisotopic Mass: 274.93640945
• SMILES: c1([nH]c2c(n1)cc(cn2)Br)S(=O)(=O)C
• Canonical SMILES: Brc1cnc2c(c1)nc([nH]2)S(=O)(=O)C
• InChI: InChI=1S/C7H6BrN3O2S/c1-14(12,13)7-10-5-2-4(8)3-9-6(5)11-7/h2-3H,1H3,(H,9,10,11)
• InChIKey: ZVOPSNZOZNUXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methanesulfonyl-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-2-methanesulfonyl-3H-imidazo[4,5-b]pyridine
• Synonyms: 6-bromo-2-methanesulfonyl-3H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD22056442
• PubChem SID: 164329538
• PubChem CID: 71758749

CALCULATED PROPERTIES

• Acid pKa: 6.1306767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62353987
• LogD (pH = 7.4): -0.07384734
• Log P: 0.7026048
• Molar Refractivity: 53.8639 cm^3
• Polarizability: 22.103539 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%