3-(3-aminophenyl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 56035
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1(C(=O)NC(C1=O)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1C(=O)NC(C1=O)C
• InChI: InChI=1S/C10H11N3O2/c1-6-9(14)13(10(15)12-6)8-4-2-3-7(11)5-8/h2-6H,11H2,1H3,(H,12,15)
• InChIKey: FJNOJYOOGZEWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(3-aminophenyl)-5-methylimidazolidine-2,4-dione
• Synonyms: 3-(3-Aminophenyl)-5-methylimidazolidine-2,4-dione

Database IDs

• CAS Number: 1214061-96-7
• MDL Number: MFCD12151977
• PubChem SID: 162060798
• PubChem CID: 43915024

CALCULATED PROPERTIES

• Acid pKa: 13.21218
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16646288
• LogD (pH = 7.4): 0.17119104
• Log P: 0.17125234
• Molar Refractivity: 54.9147 cm^3
• Polarizability: 20.539064 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false