1-(2-{[4-(benzenesulfinyl)phenyl]methoxy}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid

• ChemBase ID: 168937
• Molecular Formular: C24H21Cl2N3O5S
• Molecular Mass: 534.41164
• Monoisotopic Mass: 533.05789715
• SMILES: C(C(c1c(cc(cc1)Cl)Cl)OCc1ccc(cc1)S(=O)c1ccccc1)n1cncc1.[N+](=O)([O-])O
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1ccc(cc1)S(=O)c1ccccc1.[O-][N+](=O)O
• InChI: InChI=1S/C24H20Cl2N2O2S.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)30-16-18-6-9-21(10-7-18)31(29)20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)
• InChIKey: AYJZZBIHFPHLTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(benzenesulfinyl)phenyl]methoxy}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole; nitric acid
• IUPAC Traditional name: 1-(2-{[4-(benzenesulfinyl)phenyl]methoxy}-2-(2,4-dichlorophenyl)ethyl)imidazole; acid, nitric
• Synonyms: 1-[2-(2,4-Dichlorophenyl)-2-[[4-(phenylsulfinyl)phenyl]methoxy]ethyl]-1H-imidazole Nitrate; Fenticonazole Sulfoxide Nitric Acid Salt

Database IDs

• CAS Number: 80639-95-8
• PubChem SID: 162263069
• PubChem CID: 71316744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0326815
• LogD (pH = 7.4): 5.4971776
• Log P: 5.562886
• Molar Refractivity: 127.5138 cm^3
• Polarizability: 49.545845 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F279265

Fenticonazole nitrate (F279250) impurity, with antimycotic and antibacterial activity.

REFERENCES

• Nardi, D., et al.: Arzneim.-Forsch., 31, 2123 (1981)