2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate

• ChemBase ID: 179784
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1(n(c(nc1)C)CCOC(=O)c1ccccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccccc1)OCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
• InChIKey: CUUCCLJJOWSASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate
• IUPAC Traditional name: metronidazole benzoate; 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate; metrogyl
• Synonyms: 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate; Benzoylmetronidazole; Flagyl S; Metronidazole Benzoate; 2-(2-methyl-5-nitro-1h-imidazol-1-yl)ethyl benzoate

Database IDs

• CAS Number: 13182-89-3
• PubChem SID: 164235694
• PubChem CID: 83213

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.035522
• LogD (pH = 7.4): 2.0359838
• Log P: 2.0359895
• Molar Refractivity: 70.0383 cm^3
• Polarizability: 26.712307 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Aldehyde dehydrogenase inhibitor

Product Information

• Purity: 95+%; 97%
• Application(s): Antiprotozoal, antibacterial and amoebicidal agent; Protozoacide

REFERENCES

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