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

• ChemBase ID: 235286
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: N1=C(CN(C1=O)C)N
• Canonical SMILES: NC1=NC(=O)N(C1)C
• InChI: InChI=1S/C4H7N3O/c1-7-2-3(5)6-4(7)8/h2H2,1H3,(H2,5,6,8)
• InChIKey: VJAMXDLOFRRABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19215909
• PubChem SID: 164291196
• PubChem CID: 55285395

CALCULATED PROPERTIES

• Acid pKa: 12.770912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6275419
• LogD (pH = 7.4): -1.6090622
• Log P: -1.6088196
• Molar Refractivity: 27.922 cm^3
• Polarizability: 10.516907 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.584

Product Information

• Purity: 95%