methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 38010
• Molecular Formular: C6H6BrNO3
• Molecular Mass: 220.02074
• Monoisotopic Mass: 218.95310506
• SMILES: c1(noc(c1Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1Br)C
• InChI: InChI=1S/C6H6BrNO3/c1-3-4(7)5(8-11-3)6(9)10-2/h1-2H3
• InChIKey: JNKCVGKAKCWGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Methyl 4-bromo-5-methylisoxazole-3-carboxylate; methyl 4-bromo-5-methyl-3-isoxazolecarboxylate

Database IDs

• CAS Number: 850832-54-1
• MDL Number: MFCD12028409
• PubChem SID: 161001317
• PubChem CID: 25220796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4954325
• LogD (pH = 7.4): 1.4954325
• Log P: 1.4954325
• Molar Refractivity: 41.9258 cm^3
• Polarizability: 15.740278 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false