1,1-diethoxy-2-methylpropan-2-yl 4-nitrophenyl carbonate

• ChemBase编号: 167108
• 分子式: C15H21NO7
• 平均质量: 327.32974
• 单一同位素质量: 327.13180202
• SMILES: O(C(C(OC(=O)Oc1ccc(cc1)[N+](=O)[O-])(C)C)OCC)CC
• Canonical SMILES: CCOC(C(OC(=O)Oc1ccc(cc1)[N+](=O)[O-])(C)C)OCC
• InChI: InChI=1S/C15H21NO7/c1-5-20-13(21-6-2)15(3,4)23-14(17)22-12-9-7-11(8-10-12)16(18)19/h7-10,13H,5-6H2,1-4H3
• InChIKey: RJQOVDVGEWOCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1-diethoxy-2-methylpropan-2-yl 4-nitrophenyl carbonate
• IUPAC传统名: 1,1-diethoxy-2-methylpropan-2-yl 4-nitrophenyl carbonate
• 别名: 2-(1,1-Diethoxy-2-methyl)propyl 4'-Nitrophenyl Carbonate

登记号

• PubChem SID: 162261241
• PubChem CID: 71315983

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7824767
• LogD (pH = 7.4): 3.7824767
• Log P: 3.7824767
• 摩尔折射率: 81.5175 cm^3
• 极化性: 31.707104 Å^3
• 极化表面积: 99.81 Å^2
• 可自由旋转的化学键: 10
• 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: White Solid

详细说明

Toronto Research Chemicals - D441890

Intermediate in the preparation of Docetaxel Metabolites.