(5-Chloro-2-(1H-1,2,4-triazol-1-YL)phenyl)methanamine

Base Information

• Chemical Name: (5-Chloro-2-(1H-1,2,4-triazol-1-YL)phenyl)methanamine
• CAS No.: 404922-72-1
• Molecular Formula: C9H9 Cl N4
• Molecular Weight: 208.65
• DSSTox Substance ID: DTXSID90457600
• Wikidata: Q82280499
• Mol file: 404922-72-1.mol

Synonyms:404922-72-1;(5-CHLORO-2-(1H-1,2,4-TRIAZOL-1-YL)PHENYL)METHANAMINE;[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methanamine;1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine;[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine;5-Chloro-2-[1,2,4]triazol-1-yl-benzylamine;SCHEMBL1197438;DTXSID90457600;ZGNLUCLPHZVBHK-UHFFFAOYSA-N;AKOS011784178;AB44617;FT-0741943;5-chloro-2-[1,2,4]triazol-1-yl-benzyl amine

Chemical Property of (5-Chloro-2-(1H-1,2,4-triazol-1-YL)phenyl)methanamine

Chemical Property:

• PSA: 56.73000
• LogP: 2.07970
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.0515740
• Heavy Atom Count: 14
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

[5-Chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]methanamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)CN)N2C=NC=N2

Technology Process of (5-Chloro-2-(1H-1,2,4-triazol-1-YL)phenyl)methanamine

There total 3 articles about (5-Chloro-2-(1H-1,2,4-triazol-1-YL)phenyl)methanamine 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-(1H-1,2,4-triazol-1-yl)benzonitrile (449758-31-0) → 5-Chloro-2-[1,2,4]triazol-1-yl-benzylamine (404922-72-1)

Guidance literature:

With ethanol; ammonia; hydrogen; nickel; for 27h;

DOI:10.1021/jm030303e

Reference yield:

aluminum nickel + 5-Chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile (449758-31-0) → 5-Chloro-2-[1,2,4]triazol-1-yl-benzylamine (404922-72-1)

Guidance literature:

With ammonium hydroxide; ammonia; In methanol; ethanol; dichloromethane; water;

Reference yield:

2,5-dichlorobenzonitrile (21663-61-6) → 5-Chloro-2-[1,2,4]triazol-1-yl-benzylamine (404922-72-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 11.9 g / Cs₂CO₃ / dimethylformamide / 22 h / 65 - 100 °C

2: 9.3 g / H₂; NH₃/EtOH / Raney Ni / 27 h

With ethanol; ammonia; hydrogen; caesium carbonate; nickel; In N,N-dimethyl-formamide;

DOI:10.1021/jm030303e

upstream raw materials:

5-Chloro-2-(1H-1,2,4-triazol-1-yl)benzonitrile

2,5-dichlorobenzonitrile

Downstream raw materials:

N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)benzyl]-1-(tert-butoxycarbonyl)-L-prolinamide

Boc-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)benzyl]-4,4-difluoro-L-prolinamide

Boc-(4R)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)benzyl]-L-prolinamide

Boc-(4S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)benzyl]-4-fluoro-L-prolinamide

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