5-(5-bromo-2-methoxyphenyl)imidazolidine-2,4-dione

• ChemBase ID: 116811
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: N1C(=O)C(c2c(ccc(c2)Br)OC)NC1=O
• Canonical SMILES: COc1ccc(cc1C1NC(=O)NC1=O)Br
• InChI: InChI=1S/C10H9BrN2O3/c1-16-7-3-2-5(11)4-6(7)8-9(14)13-10(15)12-8/h2-4,8H,1H3,(H2,12,13,14,15)
• InChIKey: SMBFGWMBUGFLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653114
• PubChem SID: 162101049
• PubChem CID: 45496511

CALCULATED PROPERTIES

• Acid pKa: 9.235342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0972114
• LogD (pH = 7.4): 1.0910634
• Log P: 1.0972903
• Molar Refractivity: 59.49 cm^3
• Polarizability: 23.073122 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Partition Coefficient: 1.384
• Hydrophobicity(logP): 1.449

Product Information

• Purity: 95%; 95+%