N-butylbenzotriazole-1-carboxamide

Base Information

• Chemical Name: N-butylbenzotriazole-1-carboxamide
• CAS No.: 39764-19-7
• Molecular Formula: C11H14N4O
• Molecular Weight: 218.258
• NSC Number: 179811
• DSSTox Substance ID: DTXSID60306797
• Wikidata: Q82054076
• Mol file: 39764-19-7.mol

Synonyms:N-butylbenzotriazole-1-carboxamide;39764-19-7;NSC179811;DTXSID60306797;NSC-179811;N-butyl-1H-1,2,3-benzotriazole-1-carboxamide

Chemical Property of N-butylbenzotriazole-1-carboxamide

Chemical Property:

• Density: 1.25g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 218.11676108
• Heavy Atom Count: 16
• Complexity: 246

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCNC(=O)N1C2=CC=CC=C2N=N1

Technology Process of N-butylbenzotriazole-1-carboxamide

There total 2 articles about N-butylbenzotriazole-1-carboxamide 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: 46.0%

carbon dioxide (124-38-9,18923-20-1) + N-butylamine (109-73-9,85404-21-3) + N-chlorobenzotriazole (21050-95-3) → 1-(1-butylaminocarbonyl)-1H-benzotriazole (39764-19-7)

Guidance literature:

carbon dioxide; N-butylamine; With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 20 ℃; for 0.333333h; Inert atmosphere;

N-chlorobenzotriazole; With triphenylphosphine; In tetrahydrofuran; for 0.25h; Inert atmosphere;

DOI:10.1055/s-0030-1261222

Reference yield:

→ 1-(1-butylaminocarbonyl)-1H-benzotriazole (39764-19-7)

Guidance literature:

Butylisocyanat, Benzotriazol, Benzol;

Reference yield: 75.0%

toluene-4-sulfonamide (70-55-3) + 1-(1-butylaminocarbonyl)-1H-benzotriazole (39764-19-7) → N-[(butylamino)carbonyl]-4-methyl-benzenesulfonamide (64-77-7)

Guidance literature:

toluene-4-sulfonamide; 1-(1-butylaminocarbonyl)-1H-benzotriazole; at 100 ℃; Inert atmosphere; neat (no solvent);

With potassium carbonate; for 0.25h; Inert atmosphere; neat (no solvent);

With hydrogenchloride; In water; at 60 ℃; for 0.5h;

DOI:10.1055/s-0030-1261222

upstream raw materials:

carbon dioxide

N-butylamine

N-chlorobenzotriazole

Downstream raw materials:

N-[(butylamino)carbonyl]-4-methyl-benzenesulfonamide