1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole nitrate

• ChemBase ID: 798365
• Molecular Formular: C24H20Cl2N3O4S-
• Molecular Mass: 517.4043
• Monoisotopic Mass: 516.0551575
• SMILES: n1(cncc1)CC(OCc1ccc(cc1)Sc1ccccc1)c1c(cc(cc1)Cl)Cl.[N+](=O)([O-])[O-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1ccc(cc1)Sc1ccccc1.[O-][N+](=O)[O-]
• InChI: InChI=1S/C24H20Cl2N2OS.NO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;/q;-1
• InChIKey: MXQVMHNIUUXDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1H-imidazole nitrate
• IUPAC Traditional name: lomexin nitrate
• Synonyms: 1-(2-(2,4-dichlorophenyl)-2-((4-phenylsulfanylphenyl)methoxy)ethyl)imidazole nitrate

Database IDs

• CAS Number: 73151-29-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4068236
• LogD (pH = 7.4): 6.87132
• Log P: 6.9370284
• Molar Refractivity: 126.1421 cm^3
• Polarizability: 48.81766 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%