(2,2,3,3,5,5,6,6-2H8)piperazine; trifluoroacetic acid

• ChemBase ID: 176759
• Molecular Formular: C6H11F3N2O2
• Molecular Mass: 200.1589496
• Monoisotopic Mass: 200.07726226
• SMILES: C(=O)(O)C(F)(F)F.C1NCCNC1
• Canonical SMILES: N1CCNCC1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C4H10N2.C2HF3O2/c1-2-6-4-3-5-1;3-2(4,5)1(6)7/h5-6H,1-4H2;(H,6,7)
• InChIKey: MZMOYVCDPQCUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,3,3,5,5,6,6-^2H₈)piperazine; trifluoroacetic acid
• IUPAC Traditional name: (2,2,3,3,5,5,6,6-^2H₈)piperazine; trifluoroacetic acid
• Synonyms: Piperazine-2,2,3,3,5,5,6,6-d8 Trifluoroacetic Acid Salt; Ascarex D-d8 Trifluoroacetic Acid Salt; Diethylenediamine-d8 Trifluoroacetic Acid Salt; Dihydro Pip Wormer-d8 Trifluoroacetic Acid Salt; Dowzene DHC-d8 Trifluoroacetic Acid Salt; Piperazinium-d8 Trifluoroacetic Acid Salt; Piperazine-d8 Trifluoroacetic Acid Salt

Database IDs

• PubChem SID: 164232669
• PubChem CID: 71751684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.077815
• LogD (pH = 7.4): -2.859133
• Log P: -0.72880685
• Molar Refractivity: 25.4488 cm^3
• Polarizability: 10.427217 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P480103

Labelled Piperazine. Anthelmintic (Nematodes).

REFERENCES

• Drudge, J.H., et al.: Am. J. Vet. Res., 35, 67 (1974)
• Nanivadekar, et al.: J. Postgrad. Med., 30, 144 (1974)