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

• ChemBase ID: 236116
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: N1=C(C(NC1=O)(C)C)N
• Canonical SMILES: O=C1N=C(C(N1)(C)C)N
• InChI: InChI=1S/C5H9N3O/c1-5(2)3(6)7-4(9)8-5/h1-2H3,(H3,6,7,8,9)
• InChIKey: IZDSJCOLCBXROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18431168
• PubChem SID: 164292026
• PubChem CID: 20439131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.85289514
• LogD (pH = 7.4): -0.8313928
• Log P: -0.83096546
• Molar Refractivity: 32.2325 cm^3
• Polarizability: 12.33696 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.826099

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.606

Product Information

• Purity: 95%