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

• ChemBase ID: 252915
• Molecular Formular: C12H10FNO4
• Molecular Mass: 251.2105032
• Monoisotopic Mass: 251.05938603
• SMILES: c1(nc(oc1OCC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCOc1oc(nc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO4/c1-2-17-12-9(11(15)16)14-10(18-12)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,15,16)
• InChIKey: SCVRIWPTORCFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691230
• PubChem SID: 164308825
• PubChem CID: 16227505

CALCULATED PROPERTIES

• Acid pKa: 4.6297336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.49023
• LogD (pH = 7.4): -0.2868277
• Log P: 2.4144704
• Molar Refractivity: 69.4347 cm^3
• Polarizability: 23.076595 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.123

Product Information

• Purity: 95%