33543-78-1 | Ethyl imidazole-2-carboxylate

Packsize	Purity	Availability	Price	Discounted Price
1g	97%	in stock	$8.00	$5.00
5g	97%	in stock	$18.00	$12.00
10g	97%	in stock	$32.00	$22.00
25g	97%	in stock	$65.00	$45.00

Description

• Catalog Number: AB74020
• Chemical Name: Ethyl imidazole-2-carboxylate
• CAS Number: 33543-78-1
• Molecular Formula: C6H8N2O2
• Molecular Weight: 140.1399
• MDL Number: MFCD03426031
• SMILES: CCOC(=O)c1ncc[nH]1

Computed Properties

• Complexity: 127
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 1
• Rotatable Bond Count: 3
• XLogP3: 0.6

Upstream Synthesis Route

To synthesize Ethyl imidazole-2-carboxylate, the following upstream route can be utilized:

1. **Starting Material:** Begin with the starting material imidazole, which will act as the precursor for further functionalization.

2. **Carboxylation Step:** Carry out a carboxylation reaction on imidazole using diethyl carbonate in the presence of a base such as potassium carbonate (K_2CO_3), which will introduce the carboxylate group at the 2-position, yielding imidazole-2-carboxylate.

3. **Esterification Step:** Next, perform an esterification of the imidazole-2-carboxylate. This can be accomplished using ethanol in the presence of a catalyst such as sulfuric acid or through a Steglich esterification using DCC (Dicyclohexylcarbodiimide) and DMAP (4-Dimethylaminopyridine) to afford the ethyl ester, resulting in ethyl imidazole-2-carboxylate.

4. **Purification:** Finally, purify the product by utilizing appropriate purification techniques like column chromatography or crystallization, depending on the generated impurities.

Safety measures and proper handling of reagents must be observed throughout the synthesis process. Additionally, the reaction conditions such as temperature, reaction time, and stoichiometry should be optimized for maximum yield and purity of ethyl imidazole-2-carboxylate.