1-[2-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole; nitric acid

• ChemBase ID: 174616
• Molecular Formular: C18H15Cl4N3O4
• Molecular Mass: 479.1414
• Monoisotopic Mass: 476.9816667
• SMILES: c1(c(cc(cc1)COC(Cn1cncc1)c1c(cc(cc1)Cl)Cl)Cl)Cl.[N+](=O)([O-])O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1ccnc1)OCc1ccc(c(c1)Cl)Cl.[O-][N+](=O)O
• InChI: InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-3-14(16(21)8-13)18(9-24-6-5-23-11-24)25-10-12-1-4-15(20)17(22)7-12;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
• InChIKey: MMRLQMTZCNGZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole; nitric acid
• IUPAC Traditional name: 1-[2-(2,4-dichlorophenyl)-2-[(3,4-dichlorophenyl)methoxy]ethyl]imidazole; acid, nitric
• Synonyms: 1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole Nitrate; [2,4-Dichloro-β-(2,4-dichlorobenzyloxy)phenethyl]imidazole Nitrate; Aflorix; Albistat; Andergin; Brentan; Conoderm; Conofite; Daktacort; Florid; Fungiderm; Fungisdin; Micatin; Miconal; Zimycan; Miconazole Nitrate

Database IDs

• CAS Number: 22832-87-7
• PubChem SID: 164230526
• PubChem CID: 46782368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4261637
• LogD (pH = 7.4): 5.89066
• Log P: 5.9563684
• Molar Refractivity: 103.0676 cm^3
• Polarizability: 40.031704 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 174-176°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M342500

Antifungal (topical).

REFERENCES

• Godefroi, E.F., et al.: J. Med. Chem., 12, 784 (1969)
• Brugmans, et al.: Arch. Dermatol., 102, 428 (1969)
• Heel, R.C., et al.: Drugs, 19, 7 (1969)