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

• ChemBase ID: 237291
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(nc(oc1N)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(oc1N)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c1-15-11(14)8-9(12)16-10(13-8)7-5-3-2-4-6-7/h2-6H,12H2,1H3
• InChIKey: CILSYVWPFVAWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13187386
• PubChem SID: 164293201
• PubChem CID: 23624532

CALCULATED PROPERTIES

• Acid pKa: 14.229129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0395997
• LogD (pH = 7.4): 2.0395997
• Log P: 2.0396
• Molar Refractivity: 67.476 cm^3
• Polarizability: 22.172308 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.115

Product Information

• Purity: 95%