4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid

• ChemBase ID: 250988
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(C(=O)NCC1=O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C11H10N2O4/c14-9-5-12-11(17)13(9)6-7-1-3-8(4-2-7)10(15)16/h1-4H,5-6H2,(H,12,17)(H,15,16)
• InChIKey: XIPQRWGRCZWBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
• Synonyms: 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD08691076
• PubChem SID: 164306898
• PubChem CID: 16226832

CALCULATED PROPERTIES

• Acid pKa: 4.065137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2915424
• LogD (pH = 7.4): -2.965024
• Log P: 0.15551162
• Molar Refractivity: 57.8116 cm^3
• Polarizability: 21.82166 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%