1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 105234
• 分子式: C26H28Cl2N4O4
• 平均质量: 531.43092
• 单一同位素质量: 530.14876076
• SMILES: CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1
• InChI: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
• InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one; 1-[4-(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: @ketoconazole; ketoconazole
• 别名: cis-1-Acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1H-1M-idazol-1-ylmethyl)-1,3-dioxolan-4-yl) methoxy) phenyl)-piperazine; Fungarest; Fungoral; Ketoconazol; Ketoderm; Ketoisdin; KW-1414; Nizoral; R 41400; KETOCONAZOLE; cis-1-acetyl-4-(4-((2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazine

登记号

• CAS号: 65277-42-1
• EC号: 265-667-4
• PubChem SID: 162092001
• PubChem CID: 3823

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6516864
• LogD (pH = 7.4): 4.128518
• Log P: 4.191598
• 摩尔折射率: 138.0672 cm^3
• 极化性: 53.26531 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 148-150°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: TK7912300
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: R:25
• 安全公开号: S:28-29-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154

产品相关信息

• 纯度: 98%; 99%

详细说明

MP Biomedicals - 02159158

Purity: 99% Cytochrome P^450 inhibitor and demonstrates anti-psoriatic activity

参考文献

• Lambert, A., et al., Biochem. Pharmacol., 35 : 3999 (1986).
• Van Wauwe, J.P. and Janssen, P.A.J., J. Med. Chem., 32: 2231 (1989).
• Tucker, W.F.G., et al., Br. Med. J., 293: 882 (1986).