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

• ChemBase ID: 232307
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1(C(=O)C(NC1=O)(c1ccccc1)C)N
• Canonical SMILES: NN1C(=O)NC(C1=O)(C)c1ccccc1
• InChI: InChI=1S/C10H11N3O2/c1-10(7-5-3-2-4-6-7)8(14)13(11)9(15)12-10/h2-6H,11H2,1H3,(H,12,15)
• InChIKey: PTVDNZQYPWTLBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyl-5-phenylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-amino-5-methyl-5-phenylimidazolidine-2,4-dione
• Synonyms: 3-Amino-5-methyl-5-phenyl-imidazolidine-2,4-dione

Database IDs

• CAS Number: 71202-91-0
• MDL Number: MFCD04610171
• PubChem SID: 164288217
• PubChem CID: 4685120

CALCULATED PROPERTIES

• Acid pKa: 10.862395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62233937
• LogD (pH = 7.4): 0.62234914
• Log P: 0.6224991
• Molar Refractivity: 54.6014 cm^3
• Polarizability: 20.828012 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.204

Product Information

• Purity: 95%