926280-84-4 | Potassium Benzyl N-[2-(trifluoroboranuidyl)ethyl]carbamate

Packsize	Purity	Availability	Price	Discounted Price
1g	96%	in stock	$81.00	$57.00
5g	96%	in stock	$265.00	$186.00
25g	96%	in stock	$851.00	$596.00
100g	96%	in stock	$2,530.00	$1,771.00

Description

• Catalog Number: AC83565
• Chemical Name: Potassium Benzyl N-[2-(trifluoroboranuidyl)ethyl]carbamate
• CAS Number: 926280-84-4
• Molecular Formula: C10H12BF3KNO2
• Molecular Weight: 285.1123
• MDL Number: MFCD10698612
• SMILES: F[B-](CCNC(=O)OCc1ccccc1)(F)F.[K+]

Computed Properties

• Complexity: 248
• Covalently-Bonded Unit Count: 2
• Heavy Atom Count: 18
• Hydrogen Bond Acceptor Count: 6
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 5

Upstream Synthesis Route

The upstream synthesis of Potassium Benzyl N-[2-(trifluoroboranuidyl)ethyl]carbamate involves the following steps:

1. **Preparation of 2-Chloroethylamine Hydrochloride:**
Ethylene dichloride reacts with aqueous ammonia, undergoing a substitution reaction to yield 2-chloroethylamine hydrochloride as a primary product.

2. **Synthesis of 2-(Trifluoroboranylideneamino)ethan-1-ol:**
2-Chloroethylamine hydrochloride is treated with potassium trifluoroborate. In this step, chlorine is displaced by the trifluoroborate ion to form 2-(trifluoroboranylideneamino)ethan-1-ol.

3. **Conversion to 2-(Trifluoroboranylideneamino)ethyl Carbamate:**
The 2-(trifluoroboranylideneamino)ethan-1-ol is then reacted with phosgene to form 2-(trifluoroboranylideneamino)ethyl chloroformate, which is subsequently treated with ammonia to yield 2-(trifluoroboranylideneamino)ethyl carbamate.

4. **Benzyl Protection:**
The 2-(trifluoroboranylideneamino)ethyl carbamate undergoes a benzyl protection step where it is treated with benzyl chloride in the presence of a strong base, typically potassium carbonate, to produce the target compound, Potassium Benzyl N-[2-(trifluoroboranuidyl)ethyl]carbamate.

5. **Purification:**
The resulting product is typically purified by crystallization or column chromatography to achieve the desired purity for further applications.

Note: The synthesis route assumes laboratory-scale preparations and the availability of all requisite chemicals and reagents. The process may require optimization based on specific factors such as desired yield, scale of preparation, and cost considerations. Safety precautions and waste disposal regulations must be strictly followed, due to the hazardous nature of some of the reagents and intermediates, especially phosgene which is highly toxic.