2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid

• ChemBase ID: 254297
• Molecular Formular: C16H10FNO3
• Molecular Mass: 283.2539032
• Monoisotopic Mass: 283.06447141
• SMILES: c1(ncc(o1)c1c(F)cccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1ncc(o1)c1ccccc1F
• InChI: InChI=1S/C16H10FNO3/c17-13-8-4-3-7-12(13)14-9-18-15(21-14)10-5-1-2-6-11(10)16(19)20/h1-9H,(H,19,20)
• InChIKey: LGKCFCXPJGIKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid
• IUPAC Traditional name: 2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid
• Synonyms: 2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid

Database IDs

• MDL Number: MFCD09802131
• PubChem SID: 164310207
• PubChem CID: 17535117

CALCULATED PROPERTIES

• Acid pKa: 3.041788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8820213
• LogD (pH = 7.4): -0.16214514
• Log P: 3.3074188
• Molar Refractivity: 84.3553 cm^3
• Polarizability: 29.524788 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%