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

• ChemBase ID: 252335
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: N1C(=NCC1=O)N
• Canonical SMILES: O=C1CN=C(N1)N
• 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-5-one
• IUPAC Traditional name: 2-amino-3,5-dihydroimidazol-4-one
• Synonyms: 2-amino-3,5-dihydro-4H-imidazol-4-one

Database IDs

• MDL Number: MFCD08444293
• PubChem SID: 164308245
• PubChem CID: 459429

CALCULATED PROPERTIES

• Acid pKa: 13.129493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.002036
• LogD (pH = 7.4): -1.39767
• Log P: -1.3803923
• Molar Refractivity: 23.2253 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): -2.35

Product Information

• Purity: 95%