(4S,5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid

• ChemBase编号: 67304
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: O1C(N([C@H]([C@@H]1C(=O)O)c1ccccc1)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: O=C(N1[C@@H](c2ccccc2)[C@@H](OC1(C)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-12(11-9-7-6-8-10-11)13(14(19)20)22-17(18,4)5/h6-10,12-13H,1-5H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: VAHXMEZCPGHDBJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5R)-3-[(tert-butoxy)carbonyl]-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• IUPAC传统名: (4S,5R)-3-(tert-butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
• 别名: (4S,5R)-2,2-Dimethyl-4-phenyl-3,5-oxazolidinedicarboxylic Acid 3-(1,1-Dimethylethyl) Ester; (4S,5R)-N-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-5-oxazolidinecarboxylic Acid; (4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyloxazolidine-5-carboxylic acid

登记号

• CAS号: 143527-70-2
• MDL号: MFCD09263630
• PubChem SID: 162033040
• PubChem CID: 10969286

理论计算性质

• Acid pKa: 3.9533863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3794073
• LogD (pH = 7.4): -0.25150263
• Log P: 2.9336905
• 摩尔折射率: 83.5493 cm^3
• 极化性: 33.00196 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Brown Solid
• 熔点: 113-114°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - B648468

Docetaxel or Paclitaxel intermediate

参考文献

• Nakayama, K., et al.: Bioorg. Med. Chem. Lett., 8, 427 (1998)
• Datta, A., et al.: J. Med. Chem., 37, 4258 (1998)