(4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone

Base Information

• Chemical Name: (4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone
• CAS No.: 1352834-55-9
• Molecular Formula: C23H23ClN6O2
• Molecular Weight: 450.928
• Mol file: 1352834-55-9.mol

Synonyms:Benzene,1-ethynyl-4-[(4-nitrophenyl)ethynyl];HC2C6H4C2C6H4NO2-4;1-Ethynyl-4-((4-nitrophenyl)ethynyl)benzene;(4-(5-chlorobenzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone;1-(4-ethynylphenyl)-2-(4-nitrophenyl)acetylene;(4-(4-nitrophenylethynyl)phenyl)ethyne;HC*C-C6H4-(C*C-C6H4NO2-4)-4;4,4'-HCCC6H4CCC6H4NO2;

Chemical Property of (4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone

Chemical Property:

• Boiling Point: 669.8±65.0 °C(Predicted)
• PKA: 1.47±0.40(Predicted)
• PSA: 80.29000
• Density: 1.41±0.1 g/cm3(Predicted)
• LogP: 4.11420

Purity/Quality:

≥95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

Technology Process of (4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone

There total 21 articles about (4-(5-chlorobenzo[d]oxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone 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:

5-chloro-2-mercaptobenzoxazole (22876-19-3) → (4-(5-chlorobenzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone (1352834-55-9)

Guidance literature:

Multi-step reaction with 2 steps

1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 1.83 h

2: triethylamine / N,N-dimethyl-formamide / 39 h / 70 - 90 °C

With oxalyl dichloride; triethylamine; In dichloromethane; N,N-dimethyl-formamide;

Reference yield:

2,5-dichloro-1,3-benzoxazole (3621-81-6) + (7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone (1001401-59-7) → (4-(5-chlorobenzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone (1352834-55-9)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 70 - 90 ℃; for 39h;

Reference yield:

C23H25ClN6O2 → (4-(5-chlorobenzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone (1352834-55-9)

Guidance literature:

With 2,2,6,6-tetramethyl-piperidine; 2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate; In acetonitrile; at 60 ℃; for 0.166667h;

DOI:10.1002/anie.201104735

upstream raw materials:

2-Amino-5-methylbenzoic acid

2-(2H-1,2,3-triazol-2-yl)-5-methylbenzoic acid

benzyl (2-((tert-butoxycarbonyl)amino)ethyl)(3-oxobutanoyl)carbamate

1-benzyl 4-tert-butyl 5-methyl-1,4-diazepane-1,4-dicarboxylate

Refernces

• 1、 Wertz, Sebastian,Kodama, Shintaro,Studer, Armido. "Amination of benzoxazoles and 1,3,4-oxadiazoles using 2,2,6,6- tetramethylpiperidine-N-oxoammonium tetrafluoroborate as an organic oxidant". . p. 11511 - 11515. Retrieved 2012/01/11.