2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid

• ChemBase ID: 281320
• Molecular Formular: C10H8F2N2O3
• Molecular Mass: 242.1789264
• Monoisotopic Mass: 242.05029857
• SMILES: N1(c2cc(c(cc2F)F)C(=O)O)C(=O)NCC1
• Canonical SMILES: O=C1NCCN1c1cc(C(=O)O)c(cc1F)F
• InChI: InChI=1S/C10H8F2N2O3/c11-6-4-7(12)8(3-5(6)9(15)16)14-2-1-13-10(14)17/h3-4H,1-2H2,(H,13,17)(H,15,16)
• InChIKey: CAJCWBYKSVAUQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid
• Synonyms: 2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD12525748
• PubChem SID: 180666851
• PubChem CID: 54595400

CALCULATED PROPERTIES

• Acid pKa: 3.298158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4479885
• LogD (pH = 7.4): -2.6898756
• Log P: 0.73661464
• Molar Refractivity: 53.3303 cm^3
• Polarizability: 19.493313 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%