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

• ChemBase ID: 802312
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: N1C(=NC(=O)C1)N
• Canonical SMILES: NC1=NC(=O)CN1
• InChI: InChI=1S/C3H5N3O/c4-3-5-1-2(7)6-3/h1H2,(H3,4,5,6,7)
• InChIKey: TYKJILJOXAHUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5-dihydro-1H-imidazol-4-one
• IUPAC Traditional name: 2-amino-1,5-dihydroimidazol-4-one
• Synonyms: 2-AMINO-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE

Database IDs

• CAS Number: 503-86-6

CALCULATED PROPERTIES

• Acid pKa: 6.791948
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7433106
• LogD (pH = 7.4): -2.4229555
• Log P: -1.7213956
• Molar Refractivity: 23.0253 cm^3
• Polarizability: 8.705157 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%