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

• ChemBase ID: 814472
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: o1c(nc(c1)C(=O)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1occ(n1)C(=O)OC
• InChI: InChI=1S/C12H11NO4/c1-15-9-5-3-8(4-6-9)11-13-10(7-17-11)12(14)16-2/h3-7H,1-2H3
• InChIKey: DFKBJKUJIGHDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-methoxyphenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-(4-methoxyphenyl)-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-(4-methoxyphenyl)oxazole-4-carboxylate

Database IDs

• CAS Number: 154405-98-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1715634
• LogD (pH = 7.4): 2.1715634
• Log P: 1.9715635
• Molar Refractivity: 69.9855 cm^3
• Polarizability: 23.558075 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%