1H-imidazo[4,5-b]pyridine-2-thiol

• ChemBase ID: 76783
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: n1c([nH]c2c1nccc2)S
• Canonical SMILES: Sc1nc2c([nH]1)cccn2
• InChI: InChI=1S/C6H5N3S/c10-6-8-4-2-1-3-7-5(4)9-6/h1-3H,(H2,7,8,9,10)
• InChIKey: ZLYRPVTXHARSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazo[4,5-b]pyridine-2-thiol; 3H-imidazo[4,5-b]pyridine-2-thiol
• IUPAC Traditional name: 1H-imidazo[4,5-b]pyridine-2-thiol; 3H-imidazo[4,5-b]pyridine-2-thiol
• Synonyms: 4-AZA-2-MERCAPTOBENZIMIDAZOLE; 2-Thio-1H-imidazo[4,5-b]pyridine; 1H-Imidazo[4,5-b]pyridine-2-thiol; 3H-imidazo[4,5-b]pyridine-2-thiol

Database IDs

• CAS Number: 29448-81-5
• MDL Number: MFCD00464846; MFCD00022663
• PubChem SID: 162041686
• PubChem CID: 729246

CALCULATED PROPERTIES

• Acid pKa: 7.9951253
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.18531
• LogD (pH = 7.4): 1.087976
• Log P: 1.1867508
• Molar Refractivity: 40.2473 cm^3
• Polarizability: 16.149588 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05204115

MP Biomedicals Rare Chemical collection