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

• ChemBase ID: 114140
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(noc(c1)c1ccc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(cc1)c1onc(c1)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-2-8-3-5-9(6-4-8)11-7-10(12(14)15)13-16-11/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: FNTZJQFGZFDXPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07403668
• PubChem SID: 162099408
• PubChem CID: 7141801

CALCULATED PROPERTIES

• Acid pKa: 3.90601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3065374
• LogD (pH = 7.4): -0.30403522
• Log P: 2.906441
• Molar Refractivity: 59.0401 cm^3
• Polarizability: 23.207167 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.785

Product Information

• Purity: 95+%