888721-83-3 | 6-Bromopyrrolo[1,2-f][1,2,4]triazin-4(3h)-one

Packsize	Purity	Availability	Price	Discounted Price
250mg	95%	in stock	$8.00	$5.00
1g	95%	in stock	$17.00	$12.00
5g	95%	in stock	$41.00	$29.00
10g	95%	in stock	$73.00	$52.00
25g	95%	in stock	$144.00	$101.00
100g	95%	in stock	$540.00	$378.00
250g	95%	in stock	$1,069.00	$748.00

Description

• Catalog Number: AB98972
• Chemical Name: 6-Bromopyrrolo[1,2-f][1,2,4]triazin-4(3h)-one
• CAS Number: 888721-83-3
• Molecular Formula: C6H4BrN3O
• Molecular Weight: 214.0195
• MDL Number: MFCD11973831
• SMILES: Brc1cn2c(c1)c(=O)[nH]cn2

Computed Properties

• Complexity: 218
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 11
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• XLogP3: 0.9

Upstream Synthesis Route

To synthesize 6-Bromopyrrolo[1,2-f][1,2,4]triazin-4(3H)-one, the following upstream synthesis route can be employed:

1. Begin with the preparation of the pyrrole ring: React N-Cbz-glycine with diethyl 2,3-dibromosuccinate in the presence of a base like triethylamine to afford diethyl N-Cbz-4-bromopyrrole-3,5-dicarboxylate via a halogenated Paal-Knorr pyrrole synthesis.

2. After purification, remove the Cbz protecting group by hydrogenolysis using palladium on carbon (Pd/C) as a catalyst under a hydrogen atmosphere to yield the diethyl 4-bromopyrrole-3,5-dicarboxylate.

3. Convert the ester groups to cyano groups by reaction with sodium cyanide to obtain 4-bromopyrrolo[1,2-f]triazin-3,5(2H,4H)-dione.

4. Brominate the 4-bromopyrrolo[1,2-f]triazin-3,5(2H,4H)-dione at the 6-position using N-bromosuccinimide (NBS) in the presence of a radical initiator, such as azoisobutyronitrile (AIBN), under light exposure to induce radical bromination, yielding the desired 6-bromopyrrolo[1,2-f][1,2,4]triazin-4(3H)-one.

5. Purify the final product using appropriate methods such as recrystallization or column chromatography as needed to achieve the desired purity.

This synthetic route involves the formation of the pyrrole core, introduction of the triazine ring, and site-specific halogenation. Each step should be followed by careful purification and characterization of intermediates to ensure the integrity of the final compound.