1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)(2H2)methoxy](2H3)ethyl]-1H-imidazole; nitric acid

• ChemBase ID: 174617
• Molecular Formular: C18H15Cl4N3O4
• Molecular Mass: 479.1414
• Monoisotopic Mass: 476.9816667
• SMILES: C(OC(Cn1cncc1)c1c(cc(cc1)Cl)Cl)c1c(cc(cc1)Cl)Cl.[N+](=O)([O-])O
• Canonical SMILES: Clc1ccc(c(c1)Cl)COC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O
• InChI: InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
• InChIKey: MCCACAIVAXEFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)(^2H₂)methoxy](^2H₃)ethyl]-1H-imidazole; nitric acid
• IUPAC Traditional name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)(^2H₂)methoxy](^2H₃)ethyl]imidazole; acid, nitric
• Synonyms: 1-[2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole-d5 Nitrate; [2,4-Dichloro-β-(2,4-dichlorobenzyloxy)phenethyl]imidazole-d5 Nitrate; Aflorix-d5; Albistat-d5; Andergin-d5; Brentan-d5; Conoderm-d5; Conofite-d5; Daktacort-d5; Florid-d5; Fungiderm-d5; Fungisdin-d5; Micatin-d5; Miconal-d5; Miconazole-d5 Nitrate

Database IDs

• PubChem SID: 164230527
• PubChem CID: 46782370

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: 40.087242 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 176-178°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M342502

Labelled Miconazole. 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)