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

• ChemBase ID: 803471
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: C(=O)(C)c1[nH]c(nc1)O
• Canonical SMILES: CC(=O)c1cnc([nH]1)O
• InChI: InChI=1S/C5H6N2O2/c1-3(8)4-2-6-5(9)7-4/h2H,1H3,(H2,6,7,9)
• InChIKey: BTLSLNRVQLVJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.070537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.28770626
• LogD (pH = 7.4): -0.29530224
• Log P: -0.2868909
• Molar Refractivity: 30.7473 cm^3
• Polarizability: 11.577326 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%