ethyl 2-cyano(,2-13C2)acetate

• ChemBase编号: 168481
• 分子式: C5H7NO2
• 平均质量: 115.09988968
• 单一同位素质量: 115.05438815
• SMILES: N#[13C][13CH2]C(=O)OCC
• Canonical SMILES: CCOC(=O)[13CH2][13C]#N
• InChI: InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i3+1,4+1
• InChIKey: ZIUSEGSNTOUIPT-CQDYUVAPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyano(,2-^1^3C₂)acetate
• IUPAC传统名: ethyl 2-cyano(,2-^1^3C₂)acetate
• 别名: 2-Cyano-acetic Acid Ethyl Ester-13C2; (Ethoxycarbonyl)acetonitrile-13C2; Cyanoacetic Acid Ethyl Ester-13C2; Cyanoacetic Ester-13C2; Ethyl 2-Cyanoacetate-13C2; Malonic Acid Ethyl Ester Nitrile-13C2; NSC 8844-13C2; Ethyl Cyanoacetate-2,3-13C2

登记号

• PubChem SID: 162262613
• PubChem CID: 71316555

理论计算性质

• Acid pKa: 8.98093
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.22939026
• LogD (pH = 7.4): 0.2182929
• Log P: 0.22953361
• 摩尔折射率: 27.4848 cm^3
• 极化性: 10.614262 Å^3
• 极化表面积: 50.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - E905558

Reagent used in labelled pyrimidine and purine synthesis.

参考文献

• Das, S., et al.: J. Med. Chem., 52, 5937 (2009)
• Kim, K., et al.: Bioorg. Med. Chem. Lett., 19, 5225 (2009)