3-amino-5-ethyl-5-phenylimidazolidine-2,4-dione

• ChemBase ID: 249329
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: N1(C(=O)C(NC1=O)(c1ccccc1)CC)N
• Canonical SMILES: CCC1(NC(=O)N(C1=O)N)c1ccccc1
• InChI: InChI=1S/C11H13N3O2/c1-2-11(8-6-4-3-5-7-8)9(15)14(12)10(16)13-11/h3-7H,2,12H2,1H3,(H,13,16)
• InChIKey: XKNVJOJHTAAZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-ethyl-5-phenylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-ethyl-5-phenylimidazolidine-2,4-dione
• Synonyms: 3-amino-5-ethyl-5-phenylimidazolidine-2,4-dione

Database IDs

• CAS Number: 1139-11-3
• MDL Number: MFCD06655712
• PubChem SID: 164305239
• PubChem CID: 289063

CALCULATED PROPERTIES

• Acid pKa: 10.915933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1448622
• LogD (pH = 7.4): 1.1448886
• Log P: 1.1450216
• Molar Refractivity: 59.1254 cm^3
• Polarizability: 22.662283 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%