5-(4-ethoxyphenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 114647
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(noc(c1)c1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C12H11NO4/c1-2-16-9-5-3-8(4-6-9)11-7-10(12(14)15)13-17-11/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: FTVWKNMSWDXJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethoxyphenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-ethoxyphenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(4-ethoxyphenyl)isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07403667
• PubChem SID: 162099747
• PubChem CID: 16451762

CALCULATED PROPERTIES

• Acid pKa: 3.9060466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5477194
• LogD (pH = 7.4): -1.0628694
• Log P: 2.1475875
• Molar Refractivity: 60.6097 cm^3
• Polarizability: 23.974394 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.309

Product Information

• Purity: 95+%