7-bromo-3H-imidazo[4,5-c]pyridine-2-thiol

• ChemBase ID: 278553
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: n1c2c([nH]c1S)cncc2Br
• Canonical SMILES: Sc1nc2c([nH]1)cncc2Br
• InChI: InChI=1S/C6H4BrN3S/c7-3-1-8-2-4-5(3)10-6(11)9-4/h1-2H,(H2,9,10,11)
• InChIKey: KZENZWSTVKJVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3H-imidazo[4,5-c]pyridine-2-thiol
• IUPAC Traditional name: 7-bromo-3H-imidazo[4,5-c]pyridine-2-thiol
• Synonyms: 7-bromo-3H-imidazo[4,5-c]pyridine-2-thiol

Database IDs

• MDL Number: MFCD19982592
• PubChem SID: 164334463
• PubChem CID: 14089261

CALCULATED PROPERTIES

• Acid pKa: 7.2065544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5754206
• LogD (pH = 7.4): 1.2058849
• Log P: 1.5880414
• Molar Refractivity: 47.9175 cm^3
• Polarizability: 19.625975 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.514

Product Information

• Purity: 95%