1-[2-(hydroxymethyl)-1H-imidazol-5-yl]ethan-1-one

• ChemBase ID: 803477
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: C(=O)(C)c1[nH]c(nc1)CO
• Canonical SMILES: OCc1ncc([nH]1)C(=O)C
• InChI: InChI=1S/C6H8N2O2/c1-4(10)5-2-7-6(3-9)8-5/h2,9H,3H2,1H3,(H,7,8)
• InChIKey: MGSUZKWFACFSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(hydroxymethyl)-1H-imidazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(hydroxymethyl)-3H-imidazol-4-yl]ethanone
• Synonyms: 1-[2-(HYDROXYMETHYL)-1H-IMIDAZOL-5-YL]ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 8.692791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3874531
• LogD (pH = 7.4): -1.3809732
• Log P: -1.3617588
• Molar Refractivity: 35.436 cm^3
• Polarizability: 13.401688 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%