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

• ChemBase ID: 117482
• Molecular Formular: C10H5F2NO3
• Molecular Mass: 225.1484064
• Monoisotopic Mass: 225.02374947
• SMILES: c1(noc(c1)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H5F2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)
• InChIKey: GUQAHOANQYNQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017513-51-7
• MDL Number: MFCD07377121
• PubChem SID: 162102480
• PubChem CID: 33679719

CALCULATED PROPERTIES

• Acid pKa: 3.905824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6337721
• LogD (pH = 7.4): -0.97671807
• Log P: 2.2338548
• Molar Refractivity: 49.8307 cm^3
• Polarizability: 19.129362 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.353

Product Information

• Purity: 95+%