1-(2H5)ethylpiperazine; trifluoroacetic acid

• ChemBase编号: 168635
• 分子式: C8H15F3N2O2
• 平均质量: 228.2121096
• 单一同位素质量: 228.10856239
• SMILES: C1NCCN(C1)CC.C(=O)(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CCN1CCNCC1
• InChI: InChI=1S/C6H14N2.C2HF3O2/c1-2-8-5-3-7-4-6-8;3-2(4,5)1(6)7/h7H,2-6H2,1H3;(H,6,7)
• InChIKey: SURKFIJOFRVZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(^2H₅)ethylpiperazine; trifluoroacetic acid
• IUPAC传统名: 1-(^2H₅)ethylpiperazine; trifluoroacetic acid
• 别名: 1-Ethyl-piperazine-d5 Bis(trifluoroacetic Acid) Salt; 1-Ethylpiperazine-d5 Bis(trifluoroacetic Acid) Salt; N-Ethylpiperazine-d5 Bis(trifluoroacetic Acid) Salt

登记号

• PubChem SID: 162262767
• PubChem CID: 71316623

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.4818714
• LogD (pH = 7.4): -2.1601744
• Log P: 0.011049062
• 摩尔折射率: 35.4921 cm^3
• 极化性: 14.118806 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - E925497

An intermediate in the production of labelled Enrofloxacin.

参考文献

• Chao, Q., et al.: J. Med. Chem., 52, 7808 (2009)
• Bebbington, D., et al.: Bioorg. Med. Chem. Lett., 19, 3586 (2009)