916420-30-9 | 6-Bromo-4-chloropyrrolo[1,2-f][1,2,4]triazine

Packsize	Purity	Availability	Price	Discounted Price
250mg	96%	in stock	$52.00	$36.00
1g	96%	in stock	$129.00	$90.00
5g	96%	in stock	$378.00	$265.00
10g	96%	in stock	$626.00	$439.00

Description

• Catalog Number: AH82378
• Chemical Name: 6-Bromo-4-chloropyrrolo[1,2-f][1,2,4]triazine
• CAS Number: 916420-30-9
• Molecular Formula: C6H3BrClN3
• Molecular Weight: 232.46512
• MDL Number: MFCD09025777
• SMILES: Brc1cn2c(c1)c(Cl)ncn2

Computed Properties

• Complexity: 157
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 2
• XLogP3: 2.1

Upstream Synthesis Route

To synthesize 6-Bromo-4-chloropyrrolo[1,2-f][1,2,4]triazine, one could begin with the starting material of pyrrole. The upstream synthesis route would involve the following steps:

1. **Halogentation**: React pyrrole with N-bromosuccinimide (NBS) in the presence of a radical initiator (e.g., AIBN) and a suitable solvent (e.g., CCl4) to brominate at the 2-position, yielding 2-bromopyrrole.

2. **Formylation**: Employ Vilsmeier-Haack formylation to introduce a formyl group at the 3-position of the brominated pyrrole by reacting with POCl3 and DMF, resulting in 3-formyl-2-bromopyrrole.

3. **Cyclization**: Perform a ring closure reaction with an amidrazone, that would be generated in situ from hydrazine and an appropriate ester or acid chloride, to form the pyrrolo[1,2-f][1,2,4]triazine structure.

4. **Chlorination**: To obtain the chloro group in the final product, treat the formed triazine with a chlorinating agent, such as N-Chlorosuccinimide (NCS) or thionyl chloride (SOCl2), to substitute at the 4-position.

5. **Bromination**: Finally, brominate at the 6-position by using a brominating agent, possibly N-bromosuccinimide, under conditions that favor electrophilic substitution at this site, completing the synthesis of 6-Bromo-4-chloropyrrolo[1,2-f][1,2,4]triazine.

The conditions such as temperature, solvent, and reaction time would have to be optimized for each step to achieve the desired product with high yield and purity. Each step would also require appropriate purification methods, such as column chromatography, to isolate the intermediates and final product.