623583-10-8 | (S)-2-(Hydroxymethyl)-4,4-difluoropyrrolidine hydrochloride

Packsize	Purity	Availability	Price	Discounted Price
100mg	95%	in stock	$21.00	$15.00
250mg	95%	in stock	$36.00	$25.00
500mg	95%	in stock	$54.00	$38.00
1g	95%	in stock	$76.00	$54.00
2g	95%	in stock	$147.00	$103.00
5g	95%	in stock	$323.00	$226.00
25g	95%	in stock	$1,586.00	$1,110.00

Description

• Catalog Number: AI53889
• Chemical Name: (S)-2-(Hydroxymethyl)-4,4-difluoropyrrolidine hydrochloride
• CAS Number: 623583-10-8
• Molecular Formula: C5H10ClF2NO
• Molecular Weight: 173.5888
• MDL Number: MFCD22570251
• SMILES: OC[C@H]1NCC(C1)(F)F.Cl

Computed Properties

• Complexity: 107
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 3
• Rotatable Bond Count: 1

Upstream Synthesis Route

The upstream synthesis of (S)-2-(Hydroxymethyl)-4,4-difluoropyrrolidine hydrochloride can be achieved through a multi-step process:

1. Start with a chiral source such as (S)-N-Boc-pyrrolidine and perform a deprotection reaction to yield (S)-pyrrolidine.
2. Introduce the fluorine atoms via a halogenation step using diethylaminosulfur trifluoride (DAST) which converts the necessary carbons into a geminal difluoride configuration, giving (S)-4,4-difluoropyrrolidine.
3. Carry out a hydroxymethylation reaction using formaldehyde and a suitable reducing agent, to introduce the hydroxymethyl group at the 2-position resulting in (S)-2-(Hydroxymethyl)-4,4-difluoropyrrolidine.
4. Finally, to obtain the hydrochloride salt, treat the compound with hydrogen chloride in an appropriate solvent.

Each step should be conducted under controlled conditions, ensuring that the chirality of the starting material is preserved throughout the synthesis. Advanced techniques such as high-performance liquid chromatography (HPLC) may be used to monitor the purity and optical purity of the intermediates and the final product.