1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid

• ChemBase编号: 160452
• 分子式: C9H11F3N2O4
• 平均质量: 268.1898496
• 单一同位素质量: 268.0670915
• SMILES: C1=CC(=O)N(C1=O)CCCN.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C7H10N2O2.C2HF3O2/c8-4-1-5-9-6(10)2-3-7(9)11;3-2(4,5)1(6)7/h2-3H,1,4-5,8H2;(H,6,7)
• InChIKey: KXQYFSRZPNLIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione; trifluoroacetic acid
• IUPAC传统名: 1-(3-aminopropyl)pyrrole-2,5-dione; trifluoroacetic acid
• 别名: 1-(3-Aminopropyl)-1H-pyrrole-2,5-dione Trifluoroacetate; N-(3-Aminopropyl)maleimide Trifluoroacetate Salt

登记号

• PubChem SID: 162254587
• PubChem CID: 57383513

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1577435
• LogD (pH = 7.4): -3.4330626
• Log P: -1.149251
• 摩尔折射率: 41.0633 cm^3
• 极化性: 15.4921 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Pink Solid
• 熔点: 103-105°C

安全信息

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

详细说明

Toronto Research Chemicals - A628450

Used in the compositions containing magnetic particles from bisphosphonate derivatives.

参考文献

• Sahoo, Y., et al.: Langmuir, 17, 7907 (2001)