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

• ChemBase ID: 89474
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: [nH]1c2c(cccn2)oc1=S
• Canonical SMILES: S=c1oc2c([nH]1)nccc2
• 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: 2H,3H-[1,3]oxazolo[4,5-b]pyridine-2-thione
• IUPAC Traditional name: 3H-[1,3]oxazolo[4,5-b]pyridine-2-thione
• Synonyms: 2,3-Dihydro-2-thioxo-1,3-oxazolo[4,5-b]pyridine; 1,3-Oxazolo[4,5-b]pyridin-2(3H)thione; Oxazolo[4,5-b]pyridine-2(3H)-thione

Database IDs

• CAS Number: 53052-06-5
• MDL Number: MFCD01089040
• PubChem SID: 162076354
• PubChem CID: 658727

CALCULATED PROPERTIES

• Acid pKa: 12.271193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5981994
• LogD (pH = 7.4): 1.5982747
• Log P: 1.5982813
• Molar Refractivity: 42.4117 cm^3
• Polarizability: 15.802974 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-246°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%