65515-28-8 | Methyl 2,6-dichloronicotinate

Packsize	Purity	Availability	Price	Discounted Price
250mg	95%	in stock	$8.00	$5.00
1g	95%	in stock	$8.00	$6.00
5g	95%	in stock	$10.00	$7.00
10g	95%	in stock	$17.00	$12.00
25g	95%	in stock	$40.00	$28.00

Description

• Catalog Number: AB46451
• Chemical Name: Methyl 2,6-dichloronicotinate
• CAS Number: 65515-28-8
• Molecular Formula: C7H5Cl2NO2
• Molecular Weight: 206.0261
• MDL Number: MFCD07369794
• SMILES: COC(=O)c1ccc(nc1Cl)Cl

Computed Properties

• Complexity: 177
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• XLogP3: 2.6

Upstream Synthesis Route

The upstream synthesis route of Methyl 2,6-dichloronicotinate typically involves the following steps:

1. Start with nicotinic acid as the precursor, which is easily available commercially.
2. Subject the nicotinic acid to chlorination to introduce the chlorine atoms at the 2 and 6 positions using an appropriate chlorinating agent such as N-chlorosuccinimide (NCS) in the presence of a suitable catalyst like AIBN (azobisisobutyronitrile) under radical conditions.
3. Protect the carboxylic acid group by esterification using methanol and a catalytic amount of sulfuric acid or hydrochloric acid, yielding Methyl nicotinate.
4. Perform a second chlorination step on the methyl nicotinate to introduce the second chlorine atom at the 6 position, following similar conditions as in step 2.
5. Purify the final product, Methyl 2,6-dichloronicotinate, through methods like recrystallization or column chromatography to achieve the desired purity necessary for downstream applications.

It is important to note that, when handling chlorinating agents and other reagents, appropriate safety procedures should be followed as they can be hazardous. The steps involving chlorination and heating should be conducted under controlled conditions to prevent any side reactions or decompositions.