2-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy}acetic acid

• ChemBase ID: 283642
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: c1(cc(no1)COCC(=O)O)c1occc1
• Canonical SMILES: OC(=O)COCc1noc(c1)c1ccco1
• InChI: InChI=1S/C10H9NO5/c12-10(13)6-14-5-7-4-9(16-11-7)8-2-1-3-15-8/h1-4H,5-6H2,(H,12,13)
• InChIKey: USFFHEAMILAGQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy}acetic acid
• IUPAC Traditional name: {[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy}acetic acid
• Synonyms: 2-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methoxy}acetic acid

Database IDs

• MDL Number: MFCD09859197
• PubChem SID: 180669173
• PubChem CID: 25248265

CALCULATED PROPERTIES

• Acid pKa: 3.3976007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6893818
• LogD (pH = 7.4): -3.0030272
• Log P: 0.40049627
• Molar Refractivity: 52.0341 cm^3
• Polarizability: 20.96649 Å^3
• Polar Surface Area: 85.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%