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

• ChemBase ID: 246098
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: N1=C(CNC1=O)N
• Canonical SMILES: NC1=NC(=O)NC1
• InChI: InChI=1S/C3H5N3O/c4-2-1-5-3(7)6-2/h1H2,(H3,4,5,6,7)
• InChIKey: KXALCBULAZGRHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19214942
• PubChem SID: 164302008
• PubChem CID: 20146750

CALCULATED PROPERTIES

• Acid pKa: 10.666775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8499749
• LogD (pH = 7.4): -1.8329285
• Log P: -1.8324956
• 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

Physical Property

• Hydrophobicity(logP): -1.644

Product Information

• Purity: 95%