2,5-dioxopyrrolidin-1-yl 2-(2H5)phenoxyacetate

• ChemBase编号: 176493
• 分子式: C12H11NO5
• 平均质量: 249.21944
• 单一同位素质量: 249.06372246
• SMILES: c1ccccc1OCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)COc1ccccc1
• InChI: InChI=1S/C12H11NO5/c14-10-6-7-11(15)13(10)18-12(16)8-17-9-4-2-1-3-5-9/h1-5H,6-8H2
• InChIKey: SMBVSRKAVRAVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 2-(^2H₅)phenoxyacetate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 2-(^2H₅)phenoxyacetate
• 别名: Phenoxy-d5-acetic Acid N-Hydroxysuccinimide Ester; 1-[(Phenoxy-d5-acetyl)oxy]-2,5-pyrrolidinedione; N-(Phenoxy-d5-acetoxy)succinimide

登记号

• PubChem SID: 164232403
• PubChem CID: 46782725

理论计算性质

• Acid pKa: 17.702316
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6631432
• LogD (pH = 7.4): 0.6631432
• Log P: 0.6631432
• 摩尔折射率: 59.1596 cm^3
• 极化性: 23.5063 Å^3
• 极化表面积: 72.91 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: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• 外观: White Solid