ethyl 5-amino-4-phenyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 250048
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(c(on1)N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1c1ccccc1)N
• InChI: InChI=1S/C12H12N2O3/c1-2-16-12(15)10-9(11(13)17-14-10)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
• InChIKey: VSCAOMUSYLNUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4-phenyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4-phenyl-1,2-oxazole-3-carboxylate
• Synonyms: ethyl 5-amino-4-phenylisoxazole-3-carboxylate

Database IDs

• CAS Number: 53983-15-6
• MDL Number: MFCD06199347
• PubChem SID: 164305958
• PubChem CID: 4962898

CALCULATED PROPERTIES

• Acid pKa: 15.350884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7915169
• LogD (pH = 7.4): 1.7915169
• Log P: 1.7915169
• Molar Refractivity: 62.9918 cm^3
• Polarizability: 24.677181 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%