5-ethoxy-2-(furan-2-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 253093
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: c1(nc(oc1OCC)c1occc1)C(=O)O
• Canonical SMILES: CCOc1oc(nc1C(=O)O)c1ccco1
• InChI: InChI=1S/C10H9NO5/c1-2-14-10-7(9(12)13)11-8(16-10)6-4-3-5-15-6/h3-5H,2H2,1H3,(H,12,13)
• InChIKey: NDWPEVUEZXXLSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-(furan-2-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-2-(furan-2-yl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-ethoxy-2-(2-furyl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD08691350
• PubChem SID: 164309003
• PubChem CID: 16227615

CALCULATED PROPERTIES

• Acid pKa: 4.622461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40137583
• LogD (pH = 7.4): -1.3754572
• Log P: 1.332015
• Molar Refractivity: 61.6092 cm^3
• Polarizability: 20.317383 Å^3
• Polar Surface Area: 85.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%