1-methyl-5-nitro-2-(propan-2-yl)-1H-imidazole

• ChemBase ID: 171735
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: c1c(n(c(n1)C(C)C)C)[N+](=O)[O-]
• Canonical SMILES: CC(c1ncc(n1C)[N+](=O)[O-])C
• InChI: InChI=1S/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H3
• InChIKey: NTAFJUSDNOSFFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-2-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: ipronidazole
• Synonyms: Ipropran-d3; NSC 109212-d3; Ro 07-1554-d3; Ipronidazole-d3; 1-Methyl-2-(1-methylethyl)-5-nitro-1H-imidazole; 2-Isopropyl-1-methyl-5-nitro- imidazole; 1-Methyl-2-isopropyl-5-nitroimidazole; 2-Isopropyl-1-methyl-5-nitroimidazole; Ipronidazole; Ipropran; NSC 109212; Ro 07-1554; Ipronidazole; 1-(Methyl-d3)-2-(1-methylethyl)-5-nitro-1H-imidazole; 2-Isopropyl-1-(methyl-d3)-5-nitro-imidazole; 1-(Methyl-d3)-2-isopropyl-5-nitroimidazole; 2-Isopropyl-1-(methyl-d3)-5-nitroimidazole; Ipronidazole-d3

Database IDs

• CAS Number: 14885-29-1
• PubChem SID: 164227645
• PubChem CID: 26951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4733242
• LogD (pH = 7.4): 1.4743015
• Log P: 1.4743139
• Molar Refractivity: 44.1296 cm^3
• Polarizability: 16.293694 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 58-63°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I747000

An antihistomonal agent. Antiprotozoal (Histomonas).

Toronto Research Chemicals - I747002

Labelled Ipronidazole (I747000). An antihistomonal agent. Antiprotozoal (Histomonas).

REFERENCES

• Butler, K., et al.: J. Med. Chem., 10, 891 (1967)
• Mitrovic, M., et al.:; Antimicrob. Agents Chemother., 445, 1968, Mitrovic, M., et al.: Poult. Sci., 49, 86 (1967)
• Butler, K., et al.: J. Med. Chem., 10, 891 (1967)
• Mitrovic, M., et al.:; Antimicrob. Agents Chemother., 445, 1968, Mitrovic, M., et al.: Poult. Sci., 49, 86 (1967)