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

• ChemBase ID: 282860
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(c(c2cc(F)ccc2)ocn1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1ocnc1C(=O)O
• InChI: InChI=1S/C10H6FNO3/c11-7-3-1-2-6(4-7)9-8(10(13)14)12-5-15-9/h1-5H,(H,13,14)
• InChIKey: PLKBCEKRBXOTJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07376193
• PubChem SID: 180668391
• PubChem CID: 54595563

CALCULATED PROPERTIES

• Acid pKa: 3.9106035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07301207
• LogD (pH = 7.4): -1.5395874
• Log P: 1.6684989
• Molar Refractivity: 48.8817 cm^3
• Polarizability: 19.331755 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%