3-[(5-bromo-2-methoxyphenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 236797
• Molecular Formular: C11H11BrN2O3
• Molecular Mass: 299.12064
• Monoisotopic Mass: 297.99530422
• SMILES: N1(C(=O)NCC1=O)Cc1c(ccc(c1)Br)OC
• Canonical SMILES: COc1ccc(cc1CN1C(=O)CNC1=O)Br
• InChI: InChI=1S/C11H11BrN2O3/c1-17-9-3-2-8(12)4-7(9)6-14-10(15)5-13-11(14)16/h2-4H,5-6H2,1H3,(H,13,16)
• InChIKey: CPZPTKUCJCGAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-bromo-2-methoxyphenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(5-bromo-2-methoxyphenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 3-[(5-bromo-2-methoxyphenyl)methyl]imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD13199740
• PubChem SID: 164292707
• PubChem CID: 60666547

CALCULATED PROPERTIES

• Acid pKa: 11.092689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.109009
• LogD (pH = 7.4): 1.108923
• Log P: 1.1090101
• Molar Refractivity: 64.6414 cm^3
• Polarizability: 24.876215 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%