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

• ChemBase ID: 115260
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(noc(c1)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)C(=O)OC
• InChI: InChI=1S/C12H11NO4/c1-15-9-5-3-8(4-6-9)11-7-10(13-17-11)12(14)16-2/h3-7H,1-2H3
• InChIKey: LSTUYMFZYOAFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(4-methoxyphenyl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD02159744
• PubChem SID: 162100211
• PubChem CID: 752781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9366738
• LogD (pH = 7.4): 1.9366738
• Log P: 1.9366738
• Molar Refractivity: 60.6302 cm^3
• Polarizability: 24.223375 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.232

Product Information

• Purity: 94%
• Classification: Derivatives & analogs of Natural Compounds