252932-49-3 | 3-Amino-2-ethoxycarbonylpyrrole, HCl

Packsize	Purity	Availability	Price	Discounted Price
1g	97%	in stock	$13.00	$9.00
5g	97%	in stock	$30.00	$21.00
10g	97%	in stock	$43.00	$31.00
25g	97%	in stock	$91.00	$64.00

Description

• Catalog Number: AB73725
• Chemical Name: 3-Amino-2-ethoxycarbonylpyrrole, HCl
• CAS Number: 252932-49-3
• Molecular Formula: C7H11ClN2O2
• Molecular Weight: 190.62743999999995
• MDL Number: MFCD04038917
• SMILES: CCOC(=O)c1[nH]ccc1N.Cl

Computed Properties

• Complexity: 149
• Covalently-Bonded Unit Count: 2
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 3
• Rotatable Bond Count: 3

Upstream Synthesis Route

The upstream synthesis of 3-Amino-2-ethoxycarbonylpyrrole hydrochloride (HCl) can be achieved by following a multi-step synthesis route:

1. **Synthesis of Pyrrole**: Start with a suitable alkyl succinimide, for example, N-ethylsuccinimide, which upon cyclodehydration forms pyrrole through dehydrogenation.

2. **Functionalization at the 2-Position**: Perform alkylation on the pyrrole using ethyl chloroacetate in the presence of a suitable base (like triethylamine) to form 2-carboethoxypyrrole. This step introduces the ethoxycarbonyl group.

3. **Nitration of 2-Carboethoxypyrrole**: Subject 2-carboethoxypyrrole to nitration using an appropriate nitrating agent, such as a mixture of nitric and sulfuric acid, to introduce the nitro group at the 3-position, yielding 1-(ethoxycarbonyl)-3-nitropyrrole.

4. **Reduction of Nitro Group**: Carry out catalytic hydrogenation or use chemical reducing agents like iron in acid or tin chloride to reduce the nitro group to an amino group, yielding the target compound, 3-amino-2-ethoxycarbonylpyrrole.

5. **Formation of Hydrochloride Salt**: The free amine can be protonated using hydrochloric acid to obtain 3-amino-2-ethoxycarbonylpyrrole hydrochloride.

Ensure that each step is monitored for yield and purity by appropriate analytical techniques, and optimize conditions to maximize the efficiency of the synthesis route.