5-(4-aminophenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 256413
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1C(=O)C(NC1=O)(c1ccc(N)cc1)C
• Canonical SMILES: O=C1NC(=O)NC1(C)c1ccc(cc1)N
• InChI: InChI=1S/C10H11N3O2/c1-10(8(14)12-9(15)13-10)6-2-4-7(11)5-3-6/h2-5H,11H2,1H3,(H2,12,13,14,15)
• InChIKey: YQHYBOZXXRPFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminophenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(4-aminophenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(4-aminophenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD10686888
• PubChem SID: 164312323
• PubChem CID: 315355

CALCULATED PROPERTIES

• Acid pKa: 9.829064
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.069896534
• LogD (pH = 7.4): 0.08819373
• Log P: 0.09004887
• Molar Refractivity: 54.8177 cm^3
• Polarizability: 20.552126 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%