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

• ChemBase ID: 59175
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: n1c2nc(ccc2oc1SC)C
• Canonical SMILES: CSc1nc2c(o1)ccc(n2)C
• InChI: InChI=1S/C8H8N2OS/c1-5-3-4-6-7(9-5)10-8(11-6)12-2/h3-4H,1-2H3
• InChIKey: RCLQQPAEIFKRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14585236
• PubChem SID: 162063938
• PubChem CID: 22495808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8710338
• LogD (pH = 7.4): 1.8710349
• Log P: 1.8710349
• Molar Refractivity: 48.9627 cm^3
• Polarizability: 18.955175 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false