2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoic acid

• ChemBase ID: 277200
• Molecular Formular: C10H9FN2O3
• Molecular Mass: 224.1884632
• Monoisotopic Mass: 224.05972038
• SMILES: c1(cc(N2C(=O)NCC2)ccc1F)C(=O)O
• Canonical SMILES: O=C1NCCN1c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C10H9FN2O3/c11-8-2-1-6(5-7(8)9(14)15)13-4-3-12-10(13)16/h1-2,5H,3-4H2,(H,12,16)(H,14,15)
• InChIKey: SOHFPMDLJYDBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12158659
• PubChem SID: 164333110
• PubChem CID: 54594542

CALCULATED PROPERTIES

• Acid pKa: 3.128614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.75014
• LogD (pH = 7.4): -2.8632665
• Log P: 0.59391266
• Molar Refractivity: 53.1139 cm^3
• Polarizability: 19.640846 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 319 - 321°C
• Hydrophobicity(logP): 0.69

Product Information

• Purity: 95%