1-(2-amino-1H-imidazol-5-yl)ethan-1-one

• ChemBase ID: 803470
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: C(=O)(C)c1[nH]c(nc1)N
• Canonical SMILES: CC(=O)c1cnc([nH]1)N
• InChI: InChI=1S/C5H7N3O/c1-3(9)4-2-7-5(6)8-4/h2H,1H3,(H3,6,7,8)
• InChIKey: TUHILCSTOZCXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-1H-imidazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-3H-imidazol-4-yl)ethanone
• Synonyms: 1-(2-AMINO-1H-IMIDAZOL-5-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 10.176318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8438867
• LogD (pH = 7.4): -1.1319693
• Log P: -0.8122515
• Molar Refractivity: 33.4668 cm^3
• Polarizability: 12.068149 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%