[1,3]oxazolo[5,4-b]pyridine-2-thiol

• ChemBase ID: 71918
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: o1c(nc2c1nccc2)S
• Canonical SMILES: Sc1nc2c(o1)nccc2
• InChI: InChI=1S/C6H4N2OS/c10-6-8-4-2-1-3-7-5(4)9-6/h1-3H,(H,8,10)
• InChIKey: WKMUUISSZDCMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3]oxazolo[5,4-b]pyridine-2-thiol
• IUPAC Traditional name: [1,3]oxazolo[5,4-b]pyridine-2-thiol
• Synonyms: [1,3]Oxazolo[5,4-b]pyridine-2-thiol

Database IDs

• PubChem SID: 162103936
• PubChem CID: 10012097

CALCULATED PROPERTIES

• Acid pKa: 6.983192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.233601
• LogD (pH = 7.4): 0.7300275
• Log P: 1.2471123
• Molar Refractivity: 38.0019 cm^3
• Polarizability: 15.354757 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT