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

• ChemBase ID: 798340
• Molecular Formular: C19H17Cl3N3O3S-
• Molecular Mass: 473.78058
• Monoisotopic Mass: 472.00562046
• SMILES: n1(cncc1)CC(CCc1ccc(cc1)Cl)Sc1c(cccc1Cl)Cl.[N+](=O)([O-])[O-]
• Canonical SMILES: Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1.[O-][N+](=O)[O-]
• InChI: InChI=1S/C19H17Cl3N2S.NO3/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;/q;-1
• InChIKey: USRJXFMVWJSSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole nitrate
• IUPAC Traditional name: butoconazole nitrate
• Synonyms: 1-(4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanyl-butyl)imidazole nitrate

Database IDs

• CAS Number: 64872-77-1

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

Product Information

• Purity: 98%