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

• ChemBase ID: 803478
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C(=O)(C)c1[nH]c(nc1)CN
• Canonical SMILES: NCc1ncc([nH]1)C(=O)C
• InChI: InChI=1S/C6H9N3O/c1-4(10)5-3-8-6(2-7)9-5/h3H,2,7H2,1H3,(H,8,9)
• InChIKey: FACWMZAMXNZDCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.019759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7483802
• LogD (pH = 7.4): -2.0695276
• Log P: -1.743788
• Molar Refractivity: 37.0935 cm^3
• Polarizability: 14.265507 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%