3-(3-aminophenyl)imidazolidine-2,4-dione

• ChemBase ID: 256723
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: N1(C(=O)NCC1=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1C(=O)CNC1=O
• InChI: InChI=1S/C9H9N3O2/c10-6-2-1-3-7(4-6)12-8(13)5-11-9(12)14/h1-4H,5,10H2,(H,11,14)
• InChIKey: XIUYXOWPYURVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 702638-03-7
• MDL Number: MFCD09812065
• PubChem SID: 164312633
• PubChem CID: 24688437

CALCULATED PROPERTIES

• Acid pKa: 13.03062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40199366
• LogD (pH = 7.4): -0.39756963
• Log P: -0.3975119
• Molar Refractivity: 50.4208 cm^3
• Polarizability: 18.709095 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -1.183

Product Information

• Purity: 95%