936329-97-4 | Potassium (4-BOC-piperazin-1-yl)methyltrifluoroborate

Packsize	Purity	Availability	Price	Discounted Price
100mg	95%	in stock	$8.00	$5.00
250mg	95%	in stock	$13.00	$10.00
1g	95%	in stock	$16.00	$12.00
5g	95%	in stock	$51.00	$36.00
10g	95%	in stock	$98.00	$68.00
25g	95%	in stock	$228.00	$160.00

Description

• Catalog Number: AB46897
• Chemical Name: Potassium (4-BOC-piperazin-1-yl)methyltrifluoroborate
• CAS Number: 936329-97-4
• Molecular Formula: C10H19BF3KN2O2
• Molecular Weight: 306.1746
• MDL Number: MFCD10566514
• SMILES: F[B-](CN1CCN(CC1)C(=O)OC(C)(C)C)(F)F.[K+]

Computed Properties

• Complexity: 302
• Covalently-Bonded Unit Count: 2
• Heavy Atom Count: 19
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3

Upstream Synthesis Route

To synthesize Potassium (4-BOC-piperazin-1-yl)methyltrifluoroborate, begin with the starting material 4-piperazineethanol. Follow these steps:

1. Boc Protection:
React 4-piperazineethanol with di-tert-butyl dicarbonate (Boc2O) in the presence of an appropriate base, typically triethylamine (Et3N), in a solvent such as dichloromethane (DCM). The reaction will yield 4-(BOC)piperazineethanol after purification.

2. Conversion to Halide:
Treat the resulting 4-(BOC)piperazineethanol with an appropriate halogenating agent like thionyl chloride or carbon tetrachloride to convert the hydroxyl group into a good leaving group, producing 1-(4-(tert-butoxycarbonyl)piperazin-1-yl)ethyl chloride.

3. Boron-Introduction:
Conduct a nucleophilic substitution by reacting the 1-(4-(tert-butoxycarbonyl)piperazin-1-yl)ethyl chloride with trimethyl borate and potassium fluoride (KF) in a solvent, preferably acetonitrile, at elevated temperatures. This forms the 4-(BOC-piperazin-1-yl)methyltrifluoroborate.

4. Ion Exchange:
Lastly, perform an ion exchange by treating the methyltrifluoroborate with potassium bicarbonate (KHCO3) to replace any counter ions with potassium, yielding the final product, Potassium (4-BOC-piperazin-1-yl)methyltrifluoroborate.

Ensure all reactions are conducted under an inert atmosphere, often nitrogen, and purified via column chromatography or other appropriate purification techniques after each step. The final compound's purity should be verified using nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS).