3-[(3-aminophenyl)methyl]imidazolidine-2,4-dione

• ChemBase ID: 255442
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1(C(=O)NCC1=O)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C10H11N3O2/c11-8-3-1-2-7(4-8)6-13-9(14)5-12-10(13)15/h1-4H,5-6,11H2,(H,12,15)
• InChIKey: ODNCNVHRERQZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-aminophenyl)methyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(3-aminophenyl)methyl]imidazolidine-2,4-dione
• Synonyms: 3-(3-aminobenzyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD09813883
• PubChem SID: 164311352
• PubChem CID: 20117275

CALCULATED PROPERTIES

• Acid pKa: 12.375858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34882677
• LogD (pH = 7.4): -0.3312309
• Log P: -0.33099723
• Molar Refractivity: 55.2558 cm^3
• Polarizability: 20.554169 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.524

Product Information

• Purity: 95%