Description

(4-Boc-1-piperazinium-1-ylmethyl)trifluoroborate internal salt (CAS No. 1268340-97-1) is a high-purity, organoboron compound widely used in pharmaceutical research, medicinal chemistry, and organic synthesis. With the molecular formula C₁₀H₂₀BF₃N₂O₂, this internal salt features a trifluoroborate moiety coupled with a Boc-protected piperazine scaffold, making it an invaluable building block for Suzuki-Miyaura cross-coupling reactions. Its stability, solubility in polar organic solvents, and compatibility with diverse reaction conditions ensure reliable performance in complex synthetic pathways. This product is rigorously tested via HPLC, NMR, and mass spectrometry to guarantee ≥95% purity, meeting the stringent requirements of academic and industrial researchers.

Properties

• CAS Number: 1268340-97-1
• Complexity: 296
• IUPAC Name: (4-tert-butoxycarbonylpiperazin-1-ium-1-yl)methyl-trifluoro-boranuide
• InChI: InChI=1S/C10H19BF3N2O2/c1-10(2,3)18-9(17)16-6-4-15(5-7-16)8-11(12,13)14/h4-8H2,1-3H3/q-1/p+1
• InChI Key: ZMODHXXZBLTZED-UHFFFAOYSA-O
• Exact Mass: 268.1569925
• Molecular Formula: C10H20BF3N2O2
• Molecular Weight: 268.09
• SMILES: [B-](C[NH+]1CCN(CC1)C(=O)OC(C)(C)C)(F)(F)F
• Topological: 34
• Monoisotopic Mass: 268.1569925
• Synonyms: 1268340-97-1, (4-Boc-1-piperazinium-1-ylmethyl)trifluoroborate internal salt, MFCD20134170, [(4-Boc-piperazin-1-ium-1-yl)methyl]trifluoroborate, trifluoro-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-ium-1-yl]methyl]boranuide, ({4-[(tert-butoxy)carbonyl]piperazin-1-ium-1-yl}methyl)trifluoroboranuide, C10H20BF3N2O2, BCP32984, AKOS037647098, 4-Trifluoroboratomethylpiperazine-1-carboxylic acid tert-butyl ester internal salt, AS-72309, SY279657, [(4-Boc-piperazin-1-ium-1-yl)methyl]trifluoroborate, internal salt, (4-Boc-1-piperaziniuM-1-ylMethyl)trifluoroborate internal salt, 95per cent, (4-tert-Butoxycarbonylpiperazin-1-yl)methyltrifluoroborate, internal salt, 97%, [(4-tert-butoxycarbonylpiperazin-1-ium-1-yl)methyl]trifluoroborate internal salt

This compound serves as a key intermediate in the synthesis of bioactive molecules, particularly in drug discovery for modifying piperazine-based pharmacophores. It is extensively used in palladium-catalyzed cross-coupling reactions to introduce boron-containing groups into target structures. Researchers leverage its stability under acidic conditions for selective deprotection of the Boc group while retaining the trifluoroborate functionality. Ideal for constructing heterocyclic frameworks in oncology and CNS drug candidates.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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