2,5-dioxopyrrolidin-1-yl 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

• ChemBase编号: 179094
• 分子式: C13H8F3N3O4
• 平均质量: 327.2155296
• 单一同位素质量: 327.04669041
• SMILES: c1c(ccc(c1)C(=O)ON1C(=O)CCC1=O)C1(N=N1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C1(N=N1)C(F)(F)F)ON1C(=O)CCC1=O
• InChI: InChI=1S/C13H8F3N3O4/c14-13(15,16)12(17-18-12)8-3-1-7(2-4-8)11(22)23-19-9(20)5-6-10(19)21/h1-4H,5-6H2
• InChIKey: INRPFQHJCXWTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
• 别名: 1-[[4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzoyl]oxy-2,5-pyrrolidinedione; 4-[3-(Trifluoromethyl)diazirin-3-yl]benzoic Acid N-Hydroxysuccinimide Ester

登记号

• CAS号: 87736-89-8
• PubChem SID: 164235004
• PubChem CID: 13063207

理论计算性质

• Acid pKa: 17.697296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4908412
• LogD (pH = 7.4): 2.4908412
• Log P: 2.4908412
• 摩尔折射率: 67.5423 cm^3
• 极化性: 25.216461 Å^3
• 极化表面积: 88.4 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; Ethyl Acetate
• 外观: White Solid
• 熔点: 92-93°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T791250

A novel compound of aromatic diazirines for Photoaffinity Labeling.

参考文献

• Brunner, J., et al.: J. Biol. Chem., 255, 3313 (1980)
• McConahey, P.J., et al.: Methods Enzymol., 70, 210 (1980)