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

• ChemBase ID: 61571
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: n1c2ncc(cc2oc1)Br
• Canonical SMILES: Brc1cc2ocnc2nc1
• InChI: InChI=1S/C6H3BrN2O/c7-4-1-5-6(8-2-4)9-3-10-5/h1-3H
• InChIKey: LUCOFXKHJMMXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1260863-86-2
• MDL Number: MFCD13193309
• PubChem SID: 162027312
• PubChem CID: 21964053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1959502
• LogD (pH = 7.4): 1.1959502
• Log P: 1.1959502
• Molar Refractivity: 39.7618 cm^3
• Polarizability: 15.224668 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%