2,5-dioxopyrrolidin-1-yl 2-(trifluoroacetamido)acetate

• ChemBase编号: 179059
• 分子式: C8H7F3N2O5
• 平均质量: 268.1467896
• 单一同位素质量: 268.03070599
• SMILES: C1CC(=O)N(C1=O)OC(=O)CNC(=O)C(F)(F)F
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CNC(=O)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O5/c9-8(10,11)7(17)12-3-6(16)18-13-4(14)1-2-5(13)15/h1-3H2,(H,12,17)
• InChIKey: RVYYWRRNCURCON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-(trifluoroacetamido)acetate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-(trifluoroacetamido)acetate
• 别名: N-(2,2,2-Trifluoroacetyl)glycine 2,5-Dioxo-1-pyrrolidinyl Ester; N-[2-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-2-oxoethyl]-2,2,2-trifluoroacetamide; N-[[N-(Trifluoroacetyl)glycyl]oxy]succinimide; N-Trifluoroacetylglycine N-Succinimidyl Ester

登记号

• CAS号: 3397-30-6
• PubChem SID: 164234969
• PubChem CID: 4071160

理论计算性质

• Acid pKa: 4.8338346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3933777
• LogD (pH = 7.4): -1.7606173
• Log P: -0.82671493
• 摩尔折射率: 47.0112 cm^3
• 极化性: 18.136831 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; DMSO; Isopropanol
• 外观: White Solid
• 熔点: 138-140°C

详细说明

Toronto Research Chemicals - T787225

An intermediate of Ferrichrysine and Deferrichrysine.

参考文献

• DiMarchi, R.D., et al.: Biochemistry, 19, 2454 (1980)