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

• ChemBase ID: 237284
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: n1c2nc(ccc2oc1C)Br
• Canonical SMILES: Brc1ccc2c(n1)nc(o2)C
• InChI: InChI=1S/C7H5BrN2O/c1-4-9-7-5(11-4)2-3-6(8)10-7/h2-3H,1H3
• InChIKey: XXXLGAPIEGAEQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11110206
• PubChem SID: 164293194
• PubChem CID: 71755902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5245368
• LogD (pH = 7.4): 1.5245368
• Log P: 1.5245368
• Molar Refractivity: 45.0447 cm^3
• Polarizability: 16.99891 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%