2-(3-fluorobenzamido)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 117605
• Molecular Formular: C11H7FN2O4
• Molecular Mass: 250.1826832
• Monoisotopic Mass: 250.03898493
• SMILES: c1(nc(NC(=O)c2cc(F)ccc2)oc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1occ(n1)C(=O)O
• InChI: InChI=1S/C11H7FN2O4/c12-7-3-1-2-6(4-7)9(15)14-11-13-8(5-18-11)10(16)17/h1-5H,(H,16,17)(H,13,14,15)
• InChIKey: HJUKQMQOFFEDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorobenzamido)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorobenzamido)-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-[(3-fluorobenzoyl)amino]-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653230
• PubChem SID: 162089705
• PubChem CID: 45496603

CALCULATED PROPERTIES

• Acid pKa: 3.9131408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28424287
• LogD (pH = 7.4): -1.3402073
• Log P: 1.8774072
• Molar Refractivity: 58.8748 cm^3
• Polarizability: 21.194143 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.805

Product Information

• Purity: 95+%