methyl 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 795992
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: o1nc(c(c1C)C(=O)OC)c1c(cccc1)OC
• Canonical SMILES: COC(=O)c1c(C)onc1c1ccccc1OC
• InChI: InChI=1S/C13H13NO4/c1-8-11(13(15)17-3)12(14-18-8)9-6-4-5-7-10(9)16-2/h4-7H,1-3H3
• InChIKey: SOQAHPVQGVNBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxylate
• Synonyms: 4-Isoxazolecarboxylic acid, 3-(2-methoxyphenyl)-5-methyl-, methyl ester methyl 3-(2-methoxyphenyl)-5-methylisoxazole-4-carboxylate; methyl 3-(2-methoxyphenyl)-5-methylisoxazole-4-carboxylate

Database IDs

• CAS Number: 1267901-30-3

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4162335
• LogD (pH = 7.4): 2.416234
• Log P: 2.416234
• Molar Refractivity: 65.9024 cm^3
• Polarizability: 25.984243 Å^3
• Polar Surface Area: 61.56 Å^2

PROPERTIES

Product Information

• Purity: 98%