2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 248163
• Molecular Formular: C10H5BrFNO3
• Molecular Mass: 286.0540032
• Monoisotopic Mass: 284.94368325
• SMILES: n1c(coc1c1c(cc(cc1)Br)F)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)F)c1occ(n1)C(=O)O
• InChI: InChI=1S/C10H5BrFNO3/c11-5-1-2-6(7(12)3-5)9-13-8(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: CSERUWCULLPIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-(4-bromo-2-fluorophenyl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16726318
• PubChem SID: 164304073
• PubChem CID: 62234679

CALCULATED PROPERTIES

• Acid pKa: 3.925571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3137355
• LogD (pH = 7.4): -0.30539837
• Log P: 2.8947952
• Molar Refractivity: 66.5924 cm^3
• Polarizability: 21.734402 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.291

Product Information

• Purity: 95%