1-(2H5)ethylpiperazine; trifluoroacetic acid

• ChemBase ID: 168635
• Molecular Formular: C8H15F3N2O2
• Molecular Mass: 228.2121096
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)ethylpiperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-(^2H₅)ethylpiperazine; trifluoroacetic acid
• Synonyms: 1-Ethyl-piperazine-d5 Bis(trifluoroacetic Acid) Salt; 1-Ethylpiperazine-d5 Bis(trifluoroacetic Acid) Salt; N-Ethylpiperazine-d5 Bis(trifluoroacetic Acid) Salt

Database IDs

• PubChem SID: 162262767
• PubChem CID: 71316623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4818714
• LogD (pH = 7.4): -2.1601744
• Log P: 0.011049062
• Molar Refractivity: 35.4921 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - E925497

An intermediate in the production of labelled Enrofloxacin.

REFERENCES

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