1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one

• ChemBase编号: 158026
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: CC(C)(C)C(=O)C(n1ccnc1)Oc1ccc(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-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
• IUPAC传统名: climbazole
• 别名: 甘宝素; Climbazole; 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

登记号

• CAS号: 38083-17-9
• EC号: 253-775-4
• MDL号: MFCD00055505
• Beilstein号: 618020
• PubChem SID: 162252162; 24862179
• PubChem CID: 37907

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: 30.401764 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: White Solid
• 熔点: 92-94°C; 96-100 °C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: EL7085000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-50/53
• 安全公开号: 60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H410
• GHS警示性声明: P273-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

药理学性质

• 作用靶点: Others

产品相关信息

• 级别: PESTANAL®, analytical standard
• 成盐信息: Free Base
• 适用性: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C15H17ClN2O2

详细说明

Sigma Aldrich - 36127

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - C578500

Climbazole 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 human lymphocy

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)