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

• ChemBase ID: 115266
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1(cc(on1)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccco1
• InChI: InChI=1S/C9H7NO4/c1-12-9(11)6-5-8(14-10-6)7-3-2-4-13-7/h2-5H,1H3
• InChIKey: VTEZSUGFQUZAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33545-41-4
• MDL Number: MFCD03778977
• PubChem SID: 162101391
• PubChem CID: 5214769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1545917
• LogD (pH = 7.4): 1.1545917
• Log P: 1.1545917
• Molar Refractivity: 46.5579 cm^3
• Polarizability: 18.631458 Å^3
• Polar Surface Area: 65.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.641

Product Information

• Purity: 95+%