1,3-diethyl 2-acetamidopropanedioate

• ChemBase编号: 53500
• 分子式: C9H15NO5
• 平均质量: 217.2191
• 单一同位素质量: 217.09502259
• SMILES: C(C(=O)OCC)(C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)NC(=O)C
• InChI: InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)
• InChIKey: ISOLMABRZPQKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-acetamidopropanedioate
• IUPAC传统名: 1,3-diethyl 2-acetamidopropanedioate
• 别名: 乙酰胺基丙二酸二乙酯; 乙酰氨基丙二酸二乙酯; Diethyl (acetylamino)malonate; Acetamidomalonic acid diethyl ester; Diethyl acetamidomalonate; diethyl 2-acetamidomalonate; Acetamidomalonic acid diethylester; DIETHYL ACETAMINOMALONATE

登记号

• CAS号: 1068-90-2
• EC号: 213-952-9
• MDL号: MFCD00009146
• Beilstein号: 783883
• PubChem SID: 24894215; 162058263
• PubChem CID: 14041

理论计算性质

• Acid pKa: 10.526375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13775574
• LogD (pH = 7.4): 0.13743992
• Log P: -0.3289069
• 摩尔折射率: 50.4627 cm^3
• 极化性: 20.204498 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 95-98 °C; 95-98 °C(lit.); 96°C; 96-99°C
• 沸点: 185 °C/20 mmHg(lit.); 185°C; 185°C/20mm

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: OO0360000
• 德国WGK号: 3
• TSCA收录: false; 是
• GHS危险声明: H303
• GHS警示性声明: P312
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥97.0% (HPLC); 98%; 98+%
• 级别: purum
• 线性分子式: CH3CONHCH(CO2C2H5)2

详细说明

MP Biomedicals - 05202940

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D84601

包装
25, 100, 500 g in poly bottle

参考文献

• Intermediate for synthesis of racemic amino acids, by reaction with an electrophile, e.g alkyl halide, followed by hydrolysis and decarboxylation. The reactivity can be reversed by conversion to the dehydro-derivative, which then undergoes nucleophilic attack with alkyllithiums, Grignards, malonate anion, etc.: Angew. Chem. Int. Ed., 21, 203 (1982):
  
• Substituents can also be introduced by Michael addition to a wide variety of acceptors: Synth. Commun., 18, 367 (1988).
• For use in a novel pyrrole synthesis, see 1,4-Dichloro-2-butyne, A13300.
• Compare also Diethyl formamidomalonate, L01189.