3-bromo-5-[(oxan-2-yloxy)methyl]-1,2-oxazole

• ChemBase ID: 77663
• Molecular Formular: C9H12BrNO3
• Molecular Mass: 262.10048
• Monoisotopic Mass: 261.00005525
• SMILES: n1c(cc(o1)COC1OCCCC1)Br
• Canonical SMILES: Brc1noc(c1)COC1CCCCO1
• InChI: InChI=1S/C9H12BrNO3/c10-8-5-7(14-11-8)6-13-9-3-1-2-4-12-9/h5,9H,1-4,6H2
• InChIKey: XVXHBXKYUNHJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(oxan-2-yloxy)methyl]-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-[(oxan-2-yloxy)methyl]-1,2-oxazole
• Synonyms: 3-Bromo-5-[(tetrahydro-2H-pyran-2-yloxy)methyl]isoxazole

Database IDs

• MDL Number: MFCD08275731
• PubChem SID: 162042535
• PubChem CID: 10611471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.008411
• LogD (pH = 7.4): 2.008411
• Log P: 2.008411
• Molar Refractivity: 55.4431 cm^3
• Polarizability: 21.114695 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant