[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 167130
• 分子式: C21H20Cl2N2O5S
• 平均质量: 483.3649
• 单一同位素质量: 482.04699811
• SMILES: c1cc(cc(c1C1(OCC(O1)COS(=O)(=O)c1ccc(cc1)C)Cn1cncc1)Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(Cn1ccnc1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3
• InChIKey: WAXNIYHZFWRPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate; [2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• 别名: (2R,4R)-rel-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-(4-Methylbenzenesulfonate); cis-[2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl p-Tolylsulfonate; cis-(2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl-4-methylbenzenesulphonate

登记号

• CAS号: 134071-44-6
• PubChem SID: 162261263
• PubChem CID: 10390553

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.711972
• LogD (pH = 7.4): 5.1765785
• Log P: 5.2395
• 摩尔折射率: 117.0001 cm^3
• 极化性: 46.560226 Å^3
• 极化表面积: 79.65 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

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 120-122°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - D435718

An intermediate in the synthesis of the drug Ketoconazole (K186000).

参考文献

• McManus, O., et al.: Biochemistry, 32, 6128 (1993)
• Olesen, S., et al.: Eur. J. Pharmacol., 251, 53 (1993)
• Assano, M., et al.: J. Pharm. Exp. Ther., 275, 775 (1993)
• Hewawasam, P., et al.: J. Med. Chem., 45, 1487 (1993)