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

• ChemBase ID: 242258
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(nc(oc1N)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(oc1N)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-16-12(15)9-10(13)17-11(14-9)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
• InChIKey: CVCNAHPOWFVTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-phenyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-phenyl-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 5-amino-2-phenyl-1,3-oxazole-4-carboxylate; ETHYL 5-AMINO-2-PHENYLOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 36231-81-9
• MDL Number: MFCD09953589
• PubChem SID: 164298168
• PubChem CID: 13866624

CALCULATED PROPERTIES

• Acid pKa: 14.224751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5964077
• LogD (pH = 7.4): 2.5964077
• Log P: 2.3964078
• Molar Refractivity: 72.2246 cm^3
• Polarizability: 24.007679 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.644

Product Information

• Purity: 95%; 98%