[4-(2,5-dioxoimidazolidin-4-yl)phenyl]boronic acid

• ChemBase ID: 113902
• Molecular Formular: C9H9BN2O4
• Molecular Mass: 219.98976
• Monoisotopic Mass: 220.06553718
• SMILES: N1C(=O)C(NC1=O)c1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)C1NC(=O)NC1=O)O
• InChI: InChI=1S/C9H9BN2O4/c13-8-7(11-9(14)12-8)5-1-3-6(4-2-5)10(15)16/h1-4,7,15-16H,(H2,11,12,13,14)
• InChIKey: SBVZPLAXWAZNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,5-dioxoimidazolidin-4-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2,5-dioxoimidazolidin-4-yl)phenylboronic acid
• Synonyms: [4-(2,5-Dioxoimidazolidin-4-yl)phenyl]boronic acid

Database IDs

• MDL Number: MFCD03541055
• PubChem SID: 162098821
• PubChem CID: 2792794

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.681949
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.21491605
• LogD (pH = 7.4): 0.19308014
• Log P: 0.2152
• Molar Refractivity: 49.9495 cm^3
• Polarizability: 20.823055 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Partition Coefficient: -0.39

Product Information

• Purity: 95+%