Pyrrolo[1,2-b]pyridazine-6-carboxylic acid 98% Purity CAS 118768-13-1 Research Grade Fused Heterocyclic Building Block for Kinase Inhibitor and Drug D

Product Overview

Pyrrolo[1,2-b]pyridazine-6-carboxylic acid (CAS 118768-13-1) is a high‑purity fused heterocyclic building block featuring a pyrrole ring fused to a pyridazine ring with a carboxylic acid functionality at the 6‑position. The molecular formula is C₈H₆N₂O₂ with a molecular weight of 162.15 g/mol. This fused bicyclic system is a privileged scaffold in medicinal chemistry, with the pyrrolopyridazine core being explored for various therapeutic applications including kinase inhibition, anti‑inflammatory, and antimicrobial activities.

The carboxylic acid group at the 6‑position serves as a versatile handle for further derivatization through amidation, esterification, and reduction reactions, enabling the construction of diverse compound libraries. The fused ring system provides a rigid, planar structure that can participate in π‑stacking interactions with biological targets, while the nitrogen atoms in the pyridazine ring serve as hydrogen bond acceptors for interactions with protein binding sites.

The compound is an off‑white to pale yellow crystalline powder with a calculated LogP of approximately 0.8, indicating moderate hydrophilicity. The topological polar surface area (TPSA) is 72.2 Ų, with one hydrogen bond donor and five hydrogen bond acceptors. It is soluble in polar organic solvents such as dimethyl sulfoxide and dimethylformamide, and may show limited solubility in water. The product is supplied at ≥98.0% purity as determined by HPLC and is intended exclusively for research and development purposes.

Packaging & Shipping

• Research quantities: Available in 1g, 5g, 10g, and 25g amber glass vials with PTFE‑lined caps.

• Bulk quantities: Available in 100g, 500g, and 1kg amber glass bottles.

• Shipping conditions: This product is not classified as dangerous goods under international transport regulations.

• Storage conditions: Store at 2‑8°C, protected from light and moisture for long‑term stability.

• Documentation: Each shipment includes a comprehensive Certificate of Analysis (COA), MSDS, and commercial invoice.

Synthetic Process

The synthesis of pyrrolo[1,2-b]pyridazine-6-carboxylic acid typically involves the construction of the fused bicyclic system from appropriately substituted precursors. A representative synthetic route is described below:

• Step 1 – Construction of the Pyrrole Ring: A suitable pyridazine derivative is functionalized to introduce a reactive handle for pyrrole formation.

• Step 2 – Cyclization: Intramolecular cyclization forms the fused pyrrolo[1,2-b]pyridazine ring system under thermal or catalyzed conditions.

• Step 3 – Functionalization: The carboxylic acid group is introduced at the 6‑position through carboxylation or oxidation of a suitable precursor, or through the use of a pre‑functionalized starting material.

• Step 4 – Purification: The crude product is purified by recrystallization or column chromatography to achieve ≥98% purity.

• Quality Control: The final product is rigorously characterized by HPLC analysis (purity ≥98.0%), ¹H‑NMR, ¹³C‑NMR, and mass spectrometry to confirm structural identity and purity.

Mechanism of Action

As a synthetic building block, pyrrolo[1,2-b]pyridazine-6-carboxylic acid serves as a versatile precursor for:

• Kinase Inhibitor Synthesis: The pyrrolopyridazine core is a promising scaffold for the development of protein kinase inhibitors. The fused heterocyclic system can mimic the hydrogen‑bonding patterns of purine bases, enabling strong interactions with kinase hinge regions.

• Drug Discovery Programs: The scaffold‘s ability to serve as a hydrogen bond acceptor (via the pyridazine nitrogen atoms) and a hydrogen bond donor (via the carboxylic acid group) enables favorable interactions with biological targets.

• Agrochemical Research: Fused heterocyclic systems such as pyrrolopyridazines are also explored for their potential as crop protection agents.

  Parameter	Specification	Details
  Product Name	Pyrrolo[1,2‑b]pyridazine‑6‑carboxylic acid	Fused heterocyclic building block
  CAS Number	118768‑13‑1
  Molecular Formula	C₈H₆N₂O₂	8 carbons, 6 hydrogens, 2 nitrogens, 2 oxygens
  Molecular Weight	162.15 g/mol	Exact mass: 162.0429
  Appearance	Off‑white to pale yellow crystalline powder	Visual inspection
  Assay (Purity)	≥98.0%	HPLC area normalization
  LogP	0.8	Computed
  TPSA	72.2 Ų	Computed
  H‑Bond Donors	1	Computed
  H‑Bond Acceptors	5	Computed
  Storage Condition	2‑8°C, protected from light, sealed, dry
  Shelf Life	24 months	From date of manufacture
  Packaging	1g, 5g, 10g, 25g, 100g, 500g, 1kg	Amber glass vials/bottles
  Grade	Research Grade	For laboratory and R&D use only
  Application	Kinase inhibitor research, medicinal chemistry building block	Fused heterocyclic scaffold

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