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

• ChemBase ID: 117604
• Molecular Formular: C11H7FN2O4
• Molecular Mass: 250.1826832
• Monoisotopic Mass: 250.03898493
• SMILES: c1(nc(NC(=O)c2c(F)cccc2)oc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1F)Nc1occ(n1)C(=O)O
• InChI: InChI=1S/C11H7FN2O4/c12-7-4-2-1-3-6(7)9(15)14-11-13-8(5-18-11)10(16)17/h1-5H,(H,16,17)(H,13,14,15)
• InChIKey: RQCMYPQXLSXUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653229
• PubChem SID: 162102301
• PubChem CID: 45496602

CALCULATED PROPERTIES

• Acid pKa: 3.9131203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28392568
• LogD (pH = 7.4): -1.3635361
• Log P: 1.8774072
• Molar Refractivity: 58.8748 cm^3
• Polarizability: 21.195421 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.766

Product Information

• Purity: 95+%