methyl 5-(1-benzofuran-2-yl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 115267
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(cc(c2oc3c(c2)cccc3)on1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C13H9NO4/c1-16-13(15)9-7-12(18-14-9)11-6-8-4-2-3-5-10(8)17-11/h2-7H,1H3
• InChIKey: WUXRFYWEOGUFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986434
• PubChem SID: 162100238
• PubChem CID: 33676753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1734695
• LogD (pH = 7.4): 2.1734695
• Log P: 2.1734695
• Molar Refractivity: 62.8856 cm^3
• Polarizability: 26.093782 Å^3
• Polar Surface Area: 65.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.241

Product Information

• Purity: 95+%