ethyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 810981
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: o1c(nc(c1)C(=O)OCC)c1cc(ccc1)N
• Canonical SMILES: CCOC(=O)c1coc(n1)c1cccc(c1)N
• InChI: InChI=1S/C12H12N2O3/c1-2-16-12(15)10-7-17-11(14-10)8-4-3-5-9(13)6-8/h3-7H,2,13H2,1H3
• InChIKey: IYMMHVKKUAJPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: 2-(3-AMINO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 885274-73-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8556143
• LogD (pH = 7.4): 1.8570977
• Log P: 1.6571168
• Molar Refractivity: 72.9713 cm^3
• Polarizability: 24.010998 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%