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

• ChemBase ID: 41741
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: n1c(oc2c1nccc2)S
• Canonical SMILES: Sc1nc2c(o1)cccn2
• InChI: InChI=1S/C6H4N2OS/c10-6-8-5-4(9-6)2-1-3-7-5/h1-3H,(H,7,8,10)
• InChIKey: BRSZJWYJYOGBGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 211949-57-4; 53052-06-5
• MDL Number: MFCD00973914
• PubChem SID: 162046504
• PubChem CID: 658727

CALCULATED PROPERTIES

• Acid pKa: 6.983198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1911434
• LogD (pH = 7.4): 0.6875738
• Log P: 1.2046547
• Molar Refractivity: 39.6221 cm^3
• Polarizability: 15.354526 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243 °C; 241-243°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%