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

• ChemBase ID: 59174
• Molecular Formular: C7H6N2OS
• Molecular Mass: 166.20034
• Monoisotopic Mass: 166.02008382
• SMILES: n1c2nc(ccc2oc1S)C
• Canonical SMILES: Cc1ccc2c(n1)nc(o2)S
• InChI: InChI=1S/C7H6N2OS/c1-4-2-3-5-6(8-4)9-7(11)10-5/h2-3H,1H3,(H,8,9,11)
• InChIKey: MGXUVVBOGPSKRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11053024
• PubChem SID: 162063937
• PubChem CID: 12664278

CALCULATED PROPERTIES

• Acid pKa: 7.1374483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3265045
• LogD (pH = 7.4): 0.91298777
• Log P: 1.3360249
• Molar Refractivity: 44.2136 cm^3
• Polarizability: 17.114202 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false