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

• ChemBase ID: 68260
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c12c(cc(cn1)Br)oc(n2)C
• Canonical SMILES: Brc1cnc2c(c1)oc(n2)C
• InChI: InChI=1S/C7H5BrN2O/c1-4-10-7-6(11-4)2-5(8)3-9-7/h2-3H,1H3
• InChIKey: WMFQSNQAZSEQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-methyl-[1,3]oxazolo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-2-methyl-[1,3]oxazolo[4,5-b]pyridine
• Synonyms: 6-Bromo-2-methyloxazolo[4,5-b]pyridine

Database IDs

• CAS Number: 494747-09-0
• MDL Number: MFCD11110207
• PubChem SID: 162033992
• PubChem CID: 52987774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3190149
• LogD (pH = 7.4): 1.3190149
• Log P: 1.3190149
• Molar Refractivity: 44.2025 cm^3
• Polarizability: 16.951097 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

Product Information

• Purity: 95+%