methyl 2-{bis[(tert-butoxy)carbonyl]amino}-3-nitrobenzoate

• ChemBase编号: 162229
• 分子式: C18H24N2O8
• 平均质量: 396.39176
• 单一同位素质量: 396.15326574
• SMILES: c1(cccc(c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1cccc(c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C18H24N2O8/c1-17(2,3)27-15(22)19(16(23)28-18(4,5)6)13-11(14(21)26-7)9-8-10-12(13)20(24)25/h8-10H,1-7H3
• InChIKey: OZAOSBWMCLPZDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{bis[(tert-butoxy)carbonyl]amino}-3-nitrobenzoate
• IUPAC传统名: methyl 2-[bis(tert-butoxycarbonyl)amino]-3-nitrobenzoate
• 别名: 2-[Bis[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoic Acid Methyl Ester; 2-[Bis[(tert-butyloxy)carbonyl]amino]-3-nitrobenzoic Acid Methyl Ester

登记号

• CAS号: 342794-46-1
• PubChem SID: 162256364
• PubChem CID: 11372853

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.129917
• LogD (pH = 7.4): 4.129917
• Log P: 4.129917
• 摩尔折射率: 98.9145 cm^3
• 极化性: 37.85563 Å^3
• 极化表面积: 127.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - B416135

Used in the preparation of phenylquinazolinone derivatives and its analogs.