3-(2,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 274139
• Molecular Formular: C10H5F2NO3
• Molecular Mass: 225.1484064
• Monoisotopic Mass: 225.02374947
• SMILES: c1(cc(no1)c1c(ccc(c1)F)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)c1noc(c1)C(=O)O)F
• InChI: InChI=1S/C10H5F2NO3/c11-5-1-2-7(12)6(3-5)8-4-9(10(14)15)16-13-8/h1-4H,(H,14,15)
• InChIKey: CORJOVLCLCEXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07701211
• PubChem SID: 164330049
• PubChem CID: 43312601

CALCULATED PROPERTIES

• Acid pKa: 2.9224708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29884702
• LogD (pH = 7.4): -1.2492492
• Log P: 2.2338548
• Molar Refractivity: 49.8307 cm^3
• Polarizability: 19.136154 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.736

Product Information

• Purity: 95%