Unii-3mae0mxi6K

Base Information

• Chemical Name: Unii-3mae0mxi6K
• CAS No.: 867330-68-5
• Molecular Formula: C₂₆H₂₅Cl₂N₅O
• Molecular Weight: 494.423
• UNII: 3MAE0MXI6K
• ChEMBL ID: CHEMBL230686
• Pharos Ligand ID: HSSFP8G9LG7Z
• Mol file: 867330-68-5.mol

Synonyms:(7-(2,6-dichlorophenyl)-5-methylbenzo (1,2,4)triazin-3-yl)-(4-(2-pyrrolidin-1-ylethoxy)phenyl)amine;(7-(2,6-dichlorophenyl)-5-methylbenzo(1,2,4)triazin-3-yl)-(4-(2-pyrrolidin-1-ylethoxy)phenyl)amine;7-(DCP)-MBT-PPA cpd;TG 100435;TG-100435;TG100435

Chemical Property of Unii-3mae0mxi6K

Chemical Property:

• PSA: 63.17000
• LogP: 6.53610
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 493.1436158
• Heavy Atom Count: 34
• Complexity: 620

Purity/Quality:

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=C5Cl)Cl

Technology Process of Unii-3mae0mxi6K

There total 6 articles about Unii-3mae0mxi6K 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: 70.0%

7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazine-3-ylamine (867333-31-1) + 1-[2-(4-bromophenoxy)ethyl]pyrrolidine (1081-73-8) → TG 100435 (867330-68-5)

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:

7-bromo-5-methylbenzo[1,2,4]triazin-3-ylamine 1-oxide (677297-87-9) → TG 100435 (867330-68-5)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂ / Raney Ni / ethanol / 4 h / 22 °C

2: 80 percent / Pd(PPh₃)4; K₂CO₃ / 1,2-dimethoxy-ethane; ethanol; H₂O / 3 h / Heating

3: Pd₂(dba)3; xantphos; Cs₂CO₃ / dioxane / 12 h / Heating

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; hydrogen; potassium carbonate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; nickel; In 1,4-dioxane; 1,2-dimethoxyethane; ethanol; water; 2: Suzuki coupling;

DOI:10.1016/j.bmcl.2006.11.006

Reference yield:

N-(4-bromo-2-methyl-6-nitro-phenyl)-guanidine → TG 100435 (867330-68-5)

Guidance literature:

Multi-step reaction with 4 steps

1: aq. NaOH / 0.5 h / 110 °C

2: H₂ / Raney Ni / ethanol / 4 h / 22 °C

3: 80 percent / Pd(PPh₃)4; K₂CO₃ / 1,2-dimethoxy-ethane; ethanol; H₂O / 3 h / Heating

4: Pd₂(dba)3; xantphos; Cs₂CO₃ / dioxane / 12 h / Heating

With sodium hydroxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; hydrogen; potassium carbonate; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; nickel; In 1,4-dioxane; 1,2-dimethoxyethane; ethanol; water; 3: Suzuki coupling;

DOI:10.1016/j.bmcl.2006.11.006

upstream raw materials:

7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazine-3-ylamine

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

7-bromo-5-methyl-1,2,4-benzotriazin-3-ylamine

7-bromo-5-methylbenzo[1,2,4]triazin-3-ylamine 1-oxide