89895-06-7 | 1-(Piperidin-4-yl)ethanone, HCl

Packsize	Purity	Availability	Price	Discounted Price
1g	96%	in stock	$25.00	$18.00
5g	96%	in stock	$124.00	$87.00
10g	96%	in stock	$248.00	$174.00
25g	96%	in stock	$573.00	$402.00
100g	96%	in stock	$1,536.00	$1,075.00

Description

• Catalog Number: AB48856
• Chemical Name: 1-(Piperidin-4-yl)ethanone, HCl
• CAS Number: 89895-06-7
• Molecular Formula: C7H14ClNO
• Molecular Weight: 163.6452
• MDL Number: MFCD00044810
• SMILES: CC(=O)C1CC[NH2+]CC1.[Cl-]

Computed Properties

• Complexity: 106
• Covalently-Bonded Unit Count: 2
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 2
• Rotatable Bond Count: 1

Upstream Synthesis Route

To synthesize 1-(Piperidin-4-yl)ethanone hydrochloride (HCl), you can start with the base compound 4-piperidineethanol. This alcohol would undergo a two-step reaction sequence: oxidation followed by salt formation.

1. **Oxidation**: Convert the alcohol group of 4-piperidineethanol to the ketone function. This is typically achieved with an oxidizing agent such as pyridinium chlorochromate (PCC) in dichloromethane (DCM) or using Dess-Martin periodinane (DMP) in DCM under anhydrous conditions. This step yields 1-(Piperidin-4-yl)ethanone.

2. **Salt formation**: Add hydrochloric acid to the reaction mixture in a stoichiometric amount to protonate the piperidine nitrogen, thereby forming the hydrochloride salt. You should consider performing this step under anhydrous conditions to prevent the reverse reaction or hydrolysis of the ketone group.

The crude product may be purified using techniques such as recrystallization or chromatography as required to achieve the desired purity level. Characterization and validation of the final product can be done using NMR, IR, and mass spectrometry. Ensure that all steps are carried out with appropriate safety measures and waste disposal in accordance with material safety data sheets (MSDS) and regulatory guidelines.