2-(methylsulfanyl)-[1,3]oxazolo[4,5-b]pyridine

• ChemBase ID: 41743
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: n1c(oc2c1nccc2)SC
• Canonical SMILES: CSc1nc2c(o1)cccn2
• InChI: InChI=1S/C7H6N2OS/c1-11-7-9-6-5(10-7)3-2-4-8-6/h2-4H,1H3
• InChIKey: GAIIIUMBUSZYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-[1,3]oxazolo[4,5-b]pyridine
• IUPAC Traditional name: 2-(methylsulfanyl)-[1,3]oxazolo[4,5-b]pyridine
• Synonyms: 2-(Methylsulfanyl)[1,3]oxazolo[4,5-b]pyridine; 2-(methylsulfanyl)-[1,3]oxazolo[4,5-b]pyridine

Database IDs

• CAS Number: 169205-95-2
• MDL Number: MFCD00973738
• PubChem SID: 162046506
• PubChem CID: 2764090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7396644
• LogD (pH = 7.4): 1.7396647
• Log P: 1.7396647
• Molar Refractivity: 44.3712 cm^3
• Polarizability: 17.194315 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 62 °C; 59-62°C; 62 - 64°C
• Hydrophobicity(logP): 1.509

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95%