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

• ChemBase ID: 810988
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: o1c(nc(c1)C(=O)OCC)c1c(cccc1)CC
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccccc1CC
• InChI: InChI=1S/C14H15NO3/c1-3-10-7-5-6-8-11(10)13-15-12(9-18-13)14(16)17-4-2/h5-9H,3-4H2,1-2H3
• InChIKey: UZOXBIKSGINOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885274-58-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6440327
• LogD (pH = 7.4): 3.6440327
• Log P: 3.4440327
• Molar Refractivity: 77.9131 cm^3
• Polarizability: 26.462954 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%