3-(3-aminophenyl)-1-methylimidazolidine-2,4-dione

• ChemBase ID: 258917
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C10H11N3O2/c1-12-6-9(14)13(10(12)15)8-4-2-3-7(11)5-8/h2-5H,6,11H2,1H3
• InChIKey: CNAFOCDWKXNODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)-1-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(3-aminophenyl)-1-methylimidazolidine-2,4-dione
• Synonyms: 3-(3-aminophenyl)-1-methylimidazolidine-2,4-dione; 3-(3-aminophenyl)-1-methyl-2,4-imidazolidinedione

Database IDs

• CAS Number: 1114824-11-1
• MDL Number: MFCD11857888
• PubChem SID: 164314827
• PubChem CID: 39870849

CALCULATED PROPERTIES

• Acid pKa: 12.978273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17862669
• LogD (pH = 7.4): -0.17389764
• Log P: -0.17383584
• Molar Refractivity: 55.3175 cm^3
• Polarizability: 20.539064 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.297

Product Information

• Purity: 95%