5-[(4-aminophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 245348
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1C(=O)NC(C1=O)Cc1ccc(N)cc1
• Canonical SMILES: O=C1NC(=O)NC1Cc1ccc(cc1)N
• InChI: InChI=1S/C10H11N3O2/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(15)12-8/h1-4,8H,5,11H2,(H2,12,13,14,15)
• InChIKey: AHJYIHQIEHOBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01851006
• PubChem SID: 164301258
• PubChem CID: 23507100

CALCULATED PROPERTIES

• Acid pKa: 9.932781
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.07763898
• LogD (pH = 7.4): -0.05561779
• Log P: -0.05405581
• Molar Refractivity: 54.8594 cm^3
• Polarizability: 20.556084 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.981

Product Information

• Purity: 95%