ethyl 5-(bromomethyl)-2-phenyl-1,3-oxazole-4-carboxylate

• ChemBase ID: 282705
• Molecular Formular: C13H12BrNO3
• Molecular Mass: 310.14328
• Monoisotopic Mass: 309.00005525
• SMILES: c1(nc(oc1CBr)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(oc1CBr)c1ccccc1
• InChI: InChI=1S/C13H12BrNO3/c1-2-17-13(16)11-10(8-14)18-12(15-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: AJBDNSCVXVFFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(bromomethyl)-2-phenyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(bromomethyl)-2-phenyl-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 5-(bromomethyl)-2-phenyl-1,3-oxazole-4-carboxylate

Database IDs

• MDL Number: MFCD21602428
• PubChem SID: 180668236
• PubChem CID: 12868788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1787813
• LogD (pH = 7.4): 3.1787813
• Log P: 3.1787813
• Molar Refractivity: 80.9988 cm^3
• Polarizability: 27.438343 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%