7-Tert-butyl-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

Base Information

• Chemical Name: 7-Tert-butyl-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
• CAS No.: 252977-54-1
• Molecular Formula: C15H14ClFN4
• Molecular Weight: 304.75000
• DSSTox Substance ID: DTXSID40457059
• Wikidata: Q82279749
• Mol file: 252977-54-1.mol

Synonyms:252977-54-1;7-(tert-Butyl)-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine;7-tert-butyl-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine;MFCD23136014;SCHEMBL2656762;DTXSID40457059;KXRSWXZVHQRQTP-UHFFFAOYSA-N;CKA97754;CS-W020468;AS-48571;SY241593;F51318;A877631;6-chloro-7-(1,1-dimethylethyl)-3-(2-fluorophenyl)-1,2,4-triazolo[4,3-b]pyridazine;7-(t-Butyl)-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

Chemical Property of 7-Tert-butyl-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

Chemical Property:

• PKA: -1.30±0.30(Predicted)
• PSA: 43.08000
• Density: 1.33±0.1 g/cm3(Predicted)
• LogP: 3.88130
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 304.0891023
• Heavy Atom Count: 21
• Complexity: 375

Purity/Quality:

97% ^*data from raw suppliers

7-tert-Butyl-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC2=NN=C(N2N=C1Cl)C3=CC=CC=C3F

Technology Process of 7-Tert-butyl-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

There total 3 articles about 7-Tert-butyl-6-chloro-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 71.0%

3-chloro-4-(1,1-dimethyleth-1-yl)-6-hydrazinopyridazine (252977-55-2) + 2-Fluorobenzoyl chloride (393-52-2) → 6-chloro-7-(1,1-dimethyleth-1-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (252977-54-1)

Guidance literature:

In water;

Reference yield: 44.0%

3,6-dichloro-4-(1,1-dimethylethyl)pyridazine (22808-29-3) + 2-fluorobezohydrazide (446-24-2) → 6-chloro-7-(1,1-dimethyleth-1-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (252977-54-1)

Guidance literature:

With triethylamine hydrochloride; In 1,4-dioxane;

Reference yield: 44.0%

3,6-dichloro-4-(1,1-dimethylethyl)pyridazine (22808-29-3) + (2-fluorobenzyl)hydrazine (51859-98-4) → 6-chloro-7-(1,1-dimethyleth-1-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (252977-54-1)

Guidance literature:

With triethylamine hydrochloride; In 1,4-dioxane; for 96h; Heating;

DOI:10.1021/jm058034a

upstream raw materials:

3,6-dichloro-4-(1,1-dimethylethyl)pyridazine

(2-fluorobenzyl)hydrazine

2-fluorobezohydrazide

3-chloro-4-(1,1-dimethyleth-1-yl)-6-hydrazinopyridazine

Downstream raw materials:

TPA023