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

• ChemBase ID: 77278
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: n1c(cc(o1)c1ccco1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)c1ccco1
• InChI: InChI=1S/C10H9NO4/c1-2-13-10(12)7-6-9(15-11-7)8-4-3-5-14-8/h3-6H,2H2,1H3
• InChIKey: KQWAZLUOYYQTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(furan-2-yl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-(fur-2-yl)isoxazole-3-carboxylate 90%; ethyl 5-(2-furyl)isoxazole-3-carboxylate

Database IDs

• CAS Number: 33545-40-3
• MDL Number: MFCD06797477
• PubChem SID: 162042151
• PubChem CID: 7127810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5113996
• LogD (pH = 7.4): 1.5113996
• Log P: 1.5113996
• Molar Refractivity: 51.3065 cm^3
• Polarizability: 20.460814 Å^3
• Polar Surface Area: 65.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 90%