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

• ChemBase ID: 810977
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: o1c(nc(c1)C(=O)OCC)c1cc(ccc1)OC
• Canonical SMILES: CCOC(=O)c1coc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C13H13NO4/c1-3-17-13(15)11-8-18-12(14-11)9-5-4-6-10(7-9)16-2/h4-8H,3H2,1-2H3
• InChIKey: NERDIQSAFWMOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132089-44-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5283713
• LogD (pH = 7.4): 2.5283713
• Log P: 2.3283715
• Molar Refractivity: 74.7341 cm^3
• Polarizability: 25.3955 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%