380626-81-3 | Ethyl 4-amino-6-chloronicotinate

Packsize	Purity	Availability	Price	Discounted Price
1g	95%	in stock	$77.00	$54.00
5g	95%	in stock	$226.00	$159.00
10g	95%	in stock	$383.00	$268.00
25g	95%	in stock	$765.00	$536.00
50g	95%	in stock	$1,275.00	$893.00

Description

• Catalog Number: AF84019
• Chemical Name: Ethyl 4-amino-6-chloronicotinate
• CAS Number: 380626-81-3
• Molecular Formula: C8H9ClN2O2
• Molecular Weight: 200.6223
• MDL Number: MFCD00834975
• SMILES: CCOC(=O)c1cnc(cc1N)Cl

Computed Properties

• Complexity: 189
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 13
• Hydrogen Bond Acceptor Count: 4
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 3
• XLogP3: 1.9

Upstream Synthesis Route

To synthesize Ethyl 4-amino-6-chloronicotinate, one would commonly start with 4-chloronicotinic acid as the precursor. Here is a concise synthesis route:

1. Esterification: React 4-chloronicotinic acid with ethanol in the presence of a catalyst such as sulfuric acid to form Ethyl 4-chloronicotinate.

2. Nitration: Implement a nitration reaction by treating the Ethyl 4-chloronicotinate with a nitrating agent such as nitric acid, preferably in acetic anhydride, to introduce a nitro group yielding Ethyl 4-chloro-3-nitronicotinate.

3. Reduction: The nitro group of Ethyl 4-chloro-3-nitronicotinate is then reduced to an amino group using a reducing agent such as iron powder/HCl or catalytic hydrogenation to provide Ethyl 4-amino-6-chloronicotinate as the final product.

Throughout the synthesis, purification steps such as recrystallization or column chromatography may be required to achieve the desired purity. Each reaction step should be meticulously monitored to optimize yield and purity and to ensure the successful synthesis of Ethyl 4-amino-6-chloronicotinate.