3-(2-methyl-5-nitro-1H-imidazol-1-yl)(2H6)propan-1-ol hydrochloride

• ChemBase ID: 178173
• Molecular Formular: C7H12ClN3O3
• Molecular Mass: 221.64148
• Monoisotopic Mass: 221.05671894
• SMILES: c1nc(n(c1[N+](=O)[O-])CCCO)C.Cl
• Canonical SMILES: OCCCn1c(C)ncc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H11N3O3.ClH/c1-6-8-5-7(10(12)13)9(6)3-2-4-11;/h5,11H,2-4H2,1H3;1H
• InChIKey: PTXLKVODAFRGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-5-nitro-1H-imidazol-1-yl)(^2H₆)propan-1-ol hydrochloride
• IUPAC Traditional name: 3-(2-methyl-5-nitroimidazol-1-yl)(^2H₆)propan-1-ol hydrochloride
• Synonyms: 2-Methyl-5-nitro-1H-imidazole-1-propanol-d6 Hydrochloride; 1-(3-Hydroxypropyl-d6)-2-methyl-5-nitroimidazole Hydrochloride; Ternidazole-d6 Hydrochloride

Database IDs

• PubChem SID: 164234083
• PubChem CID: 71752370

CALCULATED PROPERTIES

• Acid pKa: 15.92299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40094665
• LogD (pH = 7.4): -0.3993706
• Log P: -0.3993505
• Molar Refractivity: 46.0859 cm^3
• Polarizability: 17.056013 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T116502

Labelled Ternidazole (T116500). An antiparasitic nitroimidazole.

REFERENCES

• Tramontano, E., et al.: Biochem. Pharmacol., 43, 1371 (1992)
• Schafer, W., et al.: J. Med. Chem., 36, 726 (1992)