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

• ChemBase ID: 292629
• Molecular Formular: C6H4N2OS
• Molecular Mass: 152.17376
• Monoisotopic Mass: 152.00443376
• SMILES: S=c1[nH]c2c(o1)nccc2
• Canonical SMILES: S=c1oc2c([nH]1)cccn2
• 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: 1H,2H-[1,3]oxazolo[5,4-b]pyridine-2-thione
• IUPAC Traditional name: 1H-[1,3]oxazolo[5,4-b]pyridine-2-thione
• Synonyms: Oxazolo[5,4-b]pyridine-2(1H)-thione

Database IDs

• CAS Number: 169205-99-6
• PubChem SID: 180678160
• PubChem CID: 10012097

CALCULATED PROPERTIES

• Acid pKa: 10.677027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5970576
• LogD (pH = 7.4): 1.598048
• Log P: 1.5982813
• Molar Refractivity: 42.4117 cm^3
• Polarizability: 15.804607 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%