1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole; nitric acid

• ChemBase ID: 73245
• Molecular Formular: C19H18Cl3N3O3S
• Molecular Mass: 474.78852
• Monoisotopic Mass: 473.01344549
• SMILES: c1ccc(c(c1Cl)SC(Cn1cncc1)CCc1ccc(cc1)Cl)Cl.[N+](=O)([O-])O
• Canonical SMILES: Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1.[O-][N+](=O)O
• InChI: InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)
• InChIKey: ZHPWRQIPPNZNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole; nitric acid
• IUPAC Traditional name: butoconazole; nitric acid; acid, nitric; butoconazole
• Synonyms: Butoconazole nitrate; 1-[4-(4-Chlorophenyl)-2-[(2,6-dichlorophenyl)thio]butyl]-1H-imidazole Nitrate; RS-35887; Femstat; Gynomyk

Database IDs

• CAS Number: 64872-77-1
• PubChem SID: 162038165
• PubChem CID: 47471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0206056
• LogD (pH = 7.4): 6.4849215
• Log P: 6.5524845
• Molar Refractivity: 108.986 cm^3
• Polarizability: 42.21479 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 162-163°C

Safety Information

• Storage Condition: -20°C; -20°C Freezer

Product Information

• Salt Data: nitrate

DETAILS

Selleck Chemicals - S1833

Research Area: Infection
Biological Activity:

Toronto Research Chemicals - B690273

Imidazole derivative with antifungal properties.

REFERENCES

• Walker, K.A.M., et al.: J. Med. Chem., 21, 840 (1978)
• Odds, F.C., et al.: J. Antimicrob. Chemother., 14, 105 (1978)