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

• ChemBase编号: 164839
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro(^2H₄)phenoxy]-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
• IUPAC传统名: 1-[4-chloro(^2H₄)phenoxy]-1-(imidazol-1-yl)-3,3-dimethylbutan-2-one
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 18.867376
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8480253
• LogD (pH = 7.4): 4.298148
• Log P: 4.335054
• 摩尔折射率: 77.5107 cm^3
• 极化性: 30.411415 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 82-84°C

安全信息

• 保存条件: -20°C Freezer

详细说明

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

参考文献

• 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)