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

• ChemBase ID: 288205
• Molecular Formular: C5H4BrNO3
• Molecular Mass: 205.99416
• Monoisotopic Mass: 204.93745499
• SMILES: O=C(c1coc(Br)n1)OC
• Canonical SMILES: COC(=O)c1coc(n1)Br
• InChI: InChI=1S/C5H4BrNO3/c1-9-4(8)3-2-10-5(6)7-3/h2H,1H3
• InChIKey: IPOIRZXJSNVZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-bromo-1,3-oxazole-4-carboxylate
• Synonyms: Methyl 2-bromo-4-oxazolecarboxylate

Database IDs

• CAS Number: 1092351-94-4
• MDL Number: MFCD11109414
• PubChem SID: 180673736
• PubChem CID: 37818711

CALCULATED PROPERTIES

• Acid pKa: 19.5106
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3685316
• LogD (pH = 7.4): 1.3685316
• Log P: 1.1685317
• Molar Refractivity: 36.0455 cm^3
• Polarizability: 14.135169 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%