3-[5-(furan-2-yl)-1,3-oxazol-2-yl]propanoic acid

• ChemBase ID: 257179
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1(oc(nc1)CCC(=O)O)c1occc1
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccco1
• InChI: InChI=1S/C10H9NO4/c12-10(13)4-3-9-11-6-8(15-9)7-2-1-5-14-7/h1-2,5-6H,3-4H2,(H,12,13)
• InChIKey: YYAWLOKPGRAJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(furan-2-yl)-1,3-oxazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(furan-2-yl)-1,3-oxazol-2-yl]propanoic acid
• Synonyms: 3-[5-(2-furyl)-1,3-oxazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD09804817
• PubChem SID: 164313089
• PubChem CID: 20116439

CALCULATED PROPERTIES

• Acid pKa: 3.9803398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0378635
• LogD (pH = 7.4): -2.67972
• Log P: 0.49053782
• Molar Refractivity: 49.506 cm^3
• Polarizability: 20.222939 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.836

Product Information

• Purity: 95%