1H,2H,7aH-imidazo[4,5-b]pyridine-2-thiol

• ChemBase ID: 294038
• Molecular Formular: C6H7N3S
• Molecular Mass: 153.20488
• Monoisotopic Mass: 153.03606824
• SMILES: SC1NC2C=CC=NC2=N1
• Canonical SMILES: SC1N=C2C(N1)C=CC=N2
• InChI: InChI=1S/C6H7N3S/c10-6-8-4-2-1-3-7-5(4)9-6/h1-4,6,8,10H
• InChIKey: RBYMHDDWZGNKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,7aH-imidazo[4,5-b]pyridine-2-thiol
• IUPAC Traditional name: 1H,2H,7aH-imidazo[4,5-b]pyridine-2-thiol
• Synonyms: 1H-Imidazo[4,5-b]pyridine-2(3H)-thione

Database IDs

• CAS Number: 29448-81-5
• PubChem SID: 180679569
• PubChem CID: 73994951

CALCULATED PROPERTIES

• Acid pKa: 8.412142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9788869
• LogD (pH = 7.4): 0.94627625
• Log P: 0.9835995
• Molar Refractivity: 42.667 cm^3
• Polarizability: 16.134287 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%