1-[4-chloro(2H4)phenoxy]-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one

• ChemBase ID: 164839
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: O(C(C(=O)C(C)(C)C)n1ccnc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OC(C(=O)C(C)(C)C)n1cncc1
• InChI: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
• InChIKey: OWEGWHBOCFMBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro(^2H₄)phenoxy]-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-[4-chloro(^2H₄)phenoxy]-1-(imidazol-1-yl)-3,3-dimethylbutan-2-one
• Synonyms: 1-(4-Chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanone; 1-[(4-Chlorophenoxy)(tert-butylcarbonyl)methyl]imidazole; BAY-e 6975; Baypival; Crinipan AD; Climbazole-d4

Database IDs

• CAS Number: 1185117-79-6
• PubChem SID: 162258973
• PubChem CID: 46781039

CALCULATED PROPERTIES

• Acid pKa: 18.867376
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8480253
• LogD (pH = 7.4): 4.298148
• Log P: 4.335054
• Molar Refractivity: 77.5107 cm^3
• Polarizability: 30.411415 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 82-84°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C578502

Labelled Climbazole. It is an imidazole antifungal agent that can provide anti-dandruff benefits when incorporated into a shampoo matrix. It was not mutagenic in the Salmonella typhimurium or Escherichia coli Ames assay and did not induce micronuclei in h

REFERENCES

• Walker, K., et al.: J. Med. Chem., 21, 840 (1978)
• Parzefall, W., et al.: Cancer Res., 51, 1143 (1978)
• Bentley, P., et al.: Food Chem. Toxicol., 31, 857 (1978)
• Gibson, D., et al.: Mutat Res., 343, 7 (1978)