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

• ChemBase ID: 238880
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: [nH]1c2nc(c(cc2nc1S)Br)C
• Canonical SMILES: Brc1cc2nc([nH]c2nc1C)S
• InChI: InChI=1S/C7H6BrN3S/c1-3-4(8)2-5-6(9-3)11-7(12)10-5/h2H,1H3,(H2,9,10,11,12)
• InChIKey: SYOILFGOWAYSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00186964
• PubChem SID: 164294790
• PubChem CID: 5391173

CALCULATED PROPERTIES

• Acid pKa: 7.4055557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.081636
• LogD (pH = 7.4): 1.8044362
• Log P: 2.0868735
• Molar Refractivity: 52.4616 cm^3
• Polarizability: 20.746832 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%