3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 273909
• Molecular Formular: C10H5F2NO3
• Molecular Mass: 225.1484064
• Monoisotopic Mass: 225.02374947
• SMILES: c1(cc(no1)c1c(F)cccc1F)C(=O)O
• Canonical SMILES: Fc1cccc(c1c1noc(c1)C(=O)O)F
• InChI: InChI=1S/C10H5F2NO3/c11-5-2-1-3-6(12)9(5)7-4-8(10(14)15)16-13-7/h1-4H,(H,14,15)
• InChIKey: KFNLXJCGJPSLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(2,6-difluorophenyl)-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD10694989
• PubChem SID: 164329819
• PubChem CID: 43150133

CALCULATED PROPERTIES

• Acid pKa: 2.9207165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3004115
• LogD (pH = 7.4): -1.2494256
• Log P: 2.2338548
• Molar Refractivity: 49.8307 cm^3
• Polarizability: 19.140774 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.736

Product Information

• Purity: 95%