6-bromo-1H,2H,3H-imidazo[4,5-b]pyridine-2-thione

• ChemBase ID: 233019
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: [nH]1c(=S)[nH]c2c1ncc(c2)Br
• Canonical SMILES: Brc1cc2[nH]c(=S)[nH]c2nc1
• InChI: InChI=1S/C6H4BrN3S/c7-3-1-4-5(8-2-3)10-6(11)9-4/h1-2H,(H2,8,9,10,11)
• InChIKey: AOLQXGYCKFKIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H,2H,3H-imidazo[4,5-b]pyridine-2-thione
• IUPAC Traditional name: 6-bromo-1H,3H-imidazo[4,5-b]pyridine-2-thione
• Synonyms: 6-bromo-1,3-dihydro-2H-imidazo[4,5-b]pyridine-2-thione

Database IDs

• CAS Number: 93752-20-6
• MDL Number: MFCD01556935
• PubChem SID: 164288929
• PubChem CID: 911730

CALCULATED PROPERTIES

• Acid pKa: 8.023428
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1795764
• LogD (pH = 7.4): 2.0930047
• Log P: 2.1808167
• Molar Refractivity: 53.7651 cm^3
• Polarizability: 19.089611 Å^3
• Polar Surface Area: 36.95 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324 - 326°C
• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%