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

• ChemBase ID: 266527
• Molecular Formular: C11H8FNO4
• Molecular Mass: 237.1839232
• Monoisotopic Mass: 237.04373596
• SMILES: c1(cc(c2c(cc(cc2)OC)F)on1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)c1onc(c1)C(=O)O
• InChI: InChI=1S/C11H8FNO4/c1-16-6-2-3-7(8(12)4-6)10-5-9(11(14)15)13-17-10/h2-5H,1H3,(H,14,15)
• InChIKey: JJOTVYNDKCWFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09729786
• PubChem SID: 164322437
• PubChem CID: 16783084

CALCULATED PROPERTIES

• Acid pKa: 3.9040842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33172256
• LogD (pH = 7.4): -1.2779949
• Log P: 1.9334816
• Molar Refractivity: 56.0775 cm^3
• Polarizability: 21.891254 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.679

Product Information

• Purity: 95%