2-amino-4-phenyl-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 243867
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: N1C(=O)C(N=C1N)c1ccccc1
• Canonical SMILES: O=C1NC(=NC1c1ccccc1)N
• InChI: InChI=1S/C9H9N3O/c10-9-11-7(8(13)12-9)6-4-2-1-3-5-6/h1-5,7H,(H3,10,11,12,13)
• InChIKey: MVGIWZSDTZCPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenyl-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: 2-amino-5-phenyl-3,5-dihydroimidazol-4-one
• Synonyms: 2-amino-4-phenyl-4,5-dihydro-1H-imidazol-5-one

Database IDs

• MDL Number: MFCD20697368
• PubChem SID: 164299777
• PubChem CID: 45120950

CALCULATED PROPERTIES

• Acid pKa: 13.073523
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1960729
• LogD (pH = 7.4): 0.54900175
• Log P: 0.5560371
• Molar Refractivity: 47.5832 cm^3
• Polarizability: 18.196432 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.589

Product Information

• Purity: 95%