1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate

• ChemBase ID: 798355
• Molecular Formular: C18H15Cl3N3O4-
• Molecular Mass: 443.6884
• Monoisotopic Mass: 442.01281402
• SMILES: n1(cncc1)CC(c1c(cc(cc1)Cl)Cl)OCc1ccc(cc1)Cl.[N+](=O)([O-])[O-]
• Canonical SMILES: Clc1ccc(cc1)COC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)[O-]
• InChI: InChI=1S/C18H15Cl3N2O.NO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;/q;-1
• InChIKey: OKHLIYJAUVITMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole nitrate
• IUPAC Traditional name: econazole nitrate
• Synonyms: 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)imidazole nitrate; 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)-ethyl)-1h-imidazole mononitrate

Database IDs

• CAS Number: 24169-02-6; 68797-31-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8221188
• LogD (pH = 7.4): 5.286615
• Log P: 5.3523235
• Molar Refractivity: 98.2628 cm^3
• Polarizability: 38.087494 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%