4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenol

Base Information

• Chemical Name: 4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenol
• CAS No.: 867334-05-2
• Molecular Formula: C26H26ClN5O2
• Molecular Weight: 475.978
• ChEMBL ID: CHEMBL400402
• Pharos Ligand ID: QJBGNVW1ALQN
• Mol file: 867334-05-2.mol

Synonyms:867334-05-2;TG 100572;TG-100572;4-chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenol;4-chloro-3-(5-methyl-3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)benzo[e][1,2,4]triazin-7-yl)phenol;TG100572;CHEMBL400402;4-chloro-3-[5-methyl-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-benzotriazin-7-yl]phenol;Phenol, 4-chloro-3-(5-methyl-3-((4-(2-(1-pyrrolidinyl)ethoxy)phenyl)amino)-1,2,4-benzotriazin-7-yl)-;Phenol, 4-chloro-3-[5-Methyl-3-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]aMino]-1,2,4-benzotriazin-7-yl]-;SCHEMBL4269019;AMY20612;BCP18234;BDBM50221566;NSC800949;AKOS030526952;CS-0783;NSC-800949;NCGC00378690-01;HY-10184;A916936;US8481536, 449;US8481536, 597

Chemical Property of 4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenol

Chemical Property:

• Boiling Point: 683.5±65.0 °C(Predicted)
• PKA: 8.82±0.18(Predicted)
• Density: 1.331±0.06 g/cm3(Predicted)
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 475.1775028
• Heavy Atom Count: 34
• Complexity: 630

Purity/Quality:

97% ^*data from raw suppliers

TG100572 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC2=C1N=C(N=N2)NC3=CC=C(C=C3)OCCN4CCCC4)C5=C(C=CC(=C5)O)Cl
• Uses: TG 100572 is a Src kinase inhibitor.

Technology Process of 4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenol

There total 2 articles about 4-Chloro-3-(5-methyl-3-((4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)amino)benzo[e][1,2,4]triazin-7-yl)phenol 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: 84.0%

7-(2-chloro-5-methoxyphenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-ylamine (867331-63-3) → avastin (867334-05-2)

Guidance literature:

With boron tribromide; In dichloromethane; at 20 ℃;

DOI:10.1021/jm7011276

Reference yield: 70.0%

3-(3-amino-5-methyl-benzo[1,2,4]triazin-7-yl)-4-chloro-phenol (867331-09-7) + 1-[2-(4-bromophenoxy)ethyl]pyrrolidine (1081-73-8) → avastin (867334-05-2)

Guidance literature:

With caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; In 1,4-dioxane; for 12h; Heating;

DOI:10.1016/j.bmcl.2007.08.043

Reference yield: 97.0%

avastin (867334-05-2) + 4-(morpholinomethyl)benzoic acid (62642-62-0) → 4-chloro-3-(5-methyl-3-{[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino}-1,2,4-benzotriazin-7-yl)phenyl 4-(morpholin-4-ylmethyl)benzoate (1018070-18-2)

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20 ℃; for 12h;

DOI:10.1021/jm7011276

upstream raw materials:

3-(3-amino-5-methyl-benzo[1,2,4]triazin-7-yl)-4-chloro-phenol

1-[2-(4-bromophenoxy)ethyl]pyrrolidine

7-(2-chloro-5-methoxyphenyl)-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-benzotriazin-3-ylamine

Downstream raw materials:

4-chloro-3-(5-methyl-3-{[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino}-1,2,4-benzotriazin-7-yl)phenyl N-tert-butyloxycarbonyl glycinate

4-chloro-3-(5-methyl-3-{[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino}-1,2,4-benzotriazin-7-yl)phenyl 4-(morpholin-4-ylmethyl)benzoate

C₃₃H₂₈Cl₃N₅O₃

C₃₅H₃₄ClN₅O₃