2-[1-(2H3)methyl-5-nitro-1H-imidazol-2-yl]propan-2-ol

• ChemBase ID: 170674
• Molecular Formular: C7H11N3O3
• Molecular Mass: 185.18054
• Monoisotopic Mass: 185.08004123
• SMILES: c1c(n(c(n1)C(O)(C)C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(n1C)C(O)(C)C
• InChI: InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3
• InChIKey: DTHPMNDYKOSVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(^2H₃)methyl-5-nitro-1H-imidazol-2-yl]propan-2-ol
• IUPAC Traditional name: 2-[1-(^2H₃)methyl-5-nitroimidazol-2-yl]propan-2-ol
• Synonyms: α,α-Dimethyl-1-(methyl-d3)-5-nitro-1H-imidazole-2-methanol; 1-(Methyl-d3)-2-(2’-hydroxyiso-propyl)-5-nitroimidazole; 2-(1-Hydroxy-1-methylethyl)-1-(methyl-d3)-5-nitroimidazole; Hydroxyipronidazole-d3; L 12407-d3; Hydroxy Ipronidazole-d3

Database IDs

• CAS Number: 1156508-86-9
• PubChem SID: 164226584
• PubChem CID: 71749080

CALCULATED PROPERTIES

• Acid pKa: 13.583581
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41503772
• LogD (pH = 7.4): 0.41507313
• Log P: 0.41507387
• Molar Refractivity: 45.8376 cm^3
• Polarizability: 17.124151 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H943537

The alcohol labelled metabolite of Ipronidazole (I747000).

REFERENCES

• MacDonald, A., et al.: J. Agric. Food Chem., 19, 1222 (1971)
• Granelli, K., et al.: Anal. Chim. Acta, 586, 289 (1971)