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

• ChemBase ID: 811318
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: o1c(nc(c1NC)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nc(oc1NC)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-3-17-13(16)10-12(14-2)18-11(15-10)9-7-5-4-6-8-9/h4-8,14H,3H2,1-2H3
• InChIKey: MFAWNEXPFVZKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(methylamino)-2-phenyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(methylamino)-2-phenyl-1,3-oxazole-4-carboxylate
• Synonyms: ETHYL 5-(METHYLAMINO)-2-PHENYLOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 791843-40-8

CALCULATED PROPERTIES

• Acid pKa: 14.248239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8981118
• LogD (pH = 7.4): 2.8981118
• Log P: 2.6981118
• Molar Refractivity: 77.718 cm^3
• Polarizability: 25.844156 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%