ethyl 3-(2-methoxyphenyl)-1,2-oxazole-5-carboxylate

• ChemBase ID: 813211
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: o1nc(cc1C(=O)OCC)c1c(cccc1)OC
• Canonical SMILES: CCOC(=O)c1onc(c1)c1ccccc1OC
• InChI: InChI=1S/C13H13NO4/c1-3-17-13(15)12-8-10(14-18-12)9-6-4-5-7-11(9)16-2/h4-8H,3H2,1-2H3
• InChIKey: SOATVTJZXPTEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyphenyl)-1,2-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(2-methoxyphenyl)-1,2-oxazole-5-carboxylate
• Synonyms: 3-(2-METHOXY-PHENYL)-ISOXAZOLE-5-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4934816
• LogD (pH = 7.4): 2.4934816
• Log P: 2.4934816
• Molar Refractivity: 65.3788 cm^3
• Polarizability: 26.063892 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%