(1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate

• ChemBase编号: 164058
• 分子式: C19H28Cl2N2O6Si
• 平均质量: 479.42692
• 单一同位素质量: 478.10936852
• SMILES: c1c(ccc(c1)[C@@H]([C@@H](CO[Si](C(C)(C)C)(C)C)NC(=O)C(Cl)Cl)OC(=O)C)[N+](=O)[O-]
• Canonical SMILES: ClC(C(=O)N[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])OC(=O)C)CO[Si](C(C)(C)C)(C)C)Cl
• InChI: InChI=1S/C19H28Cl2N2O6Si/c1-12(24)29-16(13-7-9-14(10-8-13)23(26)27)15(22-18(25)17(20)21)11-28-30(5,6)19(2,3)4/h7-10,15-17H,11H2,1-6H3,(H,22,25)/t15-,16+/m1/s1
• InChIKey: CFLYOAVJFORAKJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
• IUPAC传统名: (1S,2R)-3-[(tert-butyldimethylsilyl)oxy]-2-(2,2-dichloroacetamido)-1-(4-nitrophenyl)propyl acetate
• 别名: N-[(1R,2R)-2-(Acetyloxy)-1-(O-tert-butyldimethylsilyl)methyl-2-(4-nitrophenyl)ethyl]-2,2-dichloro-acetamide; N-[(1R,2R)-2-(Acetyloxy)-1-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-2-(4-nitrophenyl)ethyl]-2,2-dichloro-acetamide.; Chloramphenicol 2-(O-tert-Butyldimethylsilyl)methyl 1-Acetate

登记号

• CAS号: 864529-27-1
• PubChem SID: 162258193
• PubChem CID: 71314673

理论计算性质

• Acid pKa: 8.046245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8623562
• LogD (pH = 7.4): 3.7820864
• Log P: 3.8635
• 摩尔折射率: 112.2003 cm^3
• 极化性: 45.579105 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C325100

Used in the preparation of Azithromycin (A927000) compounds as antibacterial, anti-proliferative, and antiinflammatory agents.