2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid

• ChemBase ID: 253801
• Molecular Formular: C16H10FNO3
• Molecular Mass: 283.2539032
• Monoisotopic Mass: 283.06447141
• SMILES: c1(ncc(o1)c1ccc(cc1)F)c1c(C(=O)O)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(o1)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H10FNO3/c17-11-7-5-10(6-8-11)14-9-18-15(21-14)12-3-1-2-4-13(12)16(19)20/h1-9H,(H,19,20)
• InChIKey: IVRXZOYVXJNYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid
• IUPAC Traditional name: 2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid
• Synonyms: 2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]benzoic acid

Database IDs

• MDL Number: MFCD09802053
• PubChem SID: 164309711
• PubChem CID: 17535119

CALCULATED PROPERTIES

• Acid pKa: 3.0453959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88424075
• LogD (pH = 7.4): -0.16183248
• Log P: 3.3074188
• Molar Refractivity: 84.3553 cm^3
• Polarizability: 29.516474 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%