tert-butyl 2-[(4S,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase编号: 164790
• 分子式: C14H27NO4
• 平均质量: 273.36848
• 单一同位素质量: 273.19400835
• SMILES: NCC[C@@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• Canonical SMILES: NCC[C@@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/t10-,11+/m1/s1
• InChIKey: HWSHVKNLMBMKSR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4S,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC传统名: tert-butyl 2-[(4S,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• 别名: (4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (4S,trans)-tert-Butyl 6-Aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate; (4S,trans)-1,1-Dimethylethyl-6-aminoethyl-2,2-dimethyl-1,3-dioxane-4-acetate

登记号

• CAS号: 1105067-89-7
• PubChem SID: 162258925
• PubChem CID: 29926704

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1711822
• LogD (pH = 7.4): -1.7035574
• Log P: 0.8510651
• 摩尔折射率: 73.1403 cm^3
• 极化性: 29.479893 Å^3
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C497251

An impurity of Atorvastatin.

参考文献

• Graul, A., et al.: Drugs Fut., 22, 956 (1997)
• Hajkova, M., et al.: Chem. Listy, 102, 3 (1997)