1-[(2-chlorophenyl)(2H5)phenylphenylmethyl]-1H-imidazole

• ChemBase ID: 164926
• Molecular Formular: C22H17ClN2
• Molecular Mass: 344.83678
• Monoisotopic Mass: 344.10802623
• SMILES: c1(ccccc1)C(c1c(cccc1)Cl)(c1ccccc1)n1cncc1
• Canonical SMILES: Clc1ccccc1C(n1cncc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
• InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)(^2H₅)phenylphenylmethyl]-1H-imidazole
• IUPAC Traditional name: 1-[(2-chlorophenyl)(^2H₅)phenylphenylmethyl]imidazole
• Synonyms: 1-[(2-Chlorophenyl)-diphenyl-d5-methyl]-1H-imidazole; FB-5097-d5; Bay b 5097-d5; Canesten-d5; Canifug-d5; Empecid-d5; Mycofung-d5; Desamix F-d5; Diphenyl(2-chlorophenyl)(1-imidazolyl)methane-d5; Femcare-d5; Gyne-Lotrimin-d5; Gyne-Lotrimin 7-d5; Locasten-d5; Lotrimin-d5; Clotrimazole-d5

Database IDs

• PubChem SID: 162259060
• PubChem CID: 45038700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3291874
• LogD (pH = 7.4): 5.7905
• Log P: 5.839452
• Molar Refractivity: 103.7645 cm^3
• Polarizability: 39.596066 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dimethylformamide; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 143-145°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C587402

Labelled Clotrimazole (C587400). Clotrimazole is an antifungal agent.

REFERENCES

• Podust, L., et al.: J. Biol. Chem., 284, 25211 (2009)
• Hollender, J., et al.: Environ. Sci. Technol., 43, 7862 (2009)
• Marciniec, B., et al.: J. Pharm. Biomed. Anal., 50, 675 (2009)
• McGinnity, D., et al.: Drug Metab. Disposition, 37, 1259 (2009)