Benzenemethanamine, 4-fluoro-2-(methylthio)-

Base Information

• Chemical Name: Benzenemethanamine, 4-fluoro-2-(methylthio)-
• CAS No.: 410545-49-2
• Molecular Formula: C8H10FNS
• Molecular Weight: 171.239
• DSSTox Substance ID: DTXSID40587845
• Nikkaji Number: J2.491.437B
• Wikidata: Q82480333
• Mol file: 410545-49-2.mol

Synonyms:Benzenemethanamine, 4-fluoro-2-(methylthio)-;410545-49-2;(4-fluoro-2-methylsulfanylphenyl)methanamine;4-Fluoro-2-methylsulfanyl-benzylamine;SCHEMBL2526394;DTXSID40587845;DBRVUHXNTIKFBW-UHFFFAOYSA-N;1-[4-fluoro-2-(methylthio)phenyl]methanamine;1-[4-Fluoro-2-(methylsulfanyl)phenyl]methanamine

Chemical Property of Benzenemethanamine, 4-fluoro-2-(methylthio)-

Chemical Property:

• PSA: 51.32000
• LogP: 2.70660
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 171.05179866
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=C(C=CC(=C1)F)CN

Technology Process of Benzenemethanamine, 4-fluoro-2-(methylthio)-

There total 5 articles about Benzenemethanamine, 4-fluoro-2-(methylthio)- 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: 79.0%

4-fluoro-2-(methylthio)benzamide (410545-52-7) → 4-fluoro-2-(methylthio)benzylamine (410545-49-2)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 20 ℃; for 16h;

DOI:10.1080/00397910701319221

Reference yield: 76.0%

4-fluoro-2-(methylthio)benzonitrile (410545-57-2) → 4-fluoro-2-(methylthio)benzylamine (410545-49-2)

Guidance literature:

4-fluoro-2-(methylthio)benzonitrile; With dimethylsulfide borane complex; In tetrahydrofuran; at 60 ℃; for 2h;

With hydrogenchloride; In tetrahydrofuran; methanol;

Reference yield:

4-fluoro-2-(methylthio)benzoic acid (410545-51-6) → 4-fluoro-2-(methylthio)benzylamine (410545-49-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 99 percent / ammonium chloride; 1-hydroxy-7-azabenzotriazole; ethyldiisopropylamine / HOAt / dimethylformamide / 4 h / 20 °C

2: 79 percent / lithium aluminum hydride / diethyl ether / 16 h / 20 °C

With lithium aluminium tetrahydride; 1-hydroxy-7-aza-benzotriazole; ammonium chloride; N-ethyl-N,N-diisopropylamine; 1-hydroxy-7-aza-benzotriazole; In diethyl ether; N,N-dimethyl-formamide;

DOI:10.1080/00397910701319221

upstream raw materials:

4-fluoro-2-(methylthio)benzamide

4-fluoro-2-(methylthio)benzoic acid

4-Fluorobenzoic acid

2-bromo-4-fluorobenzoic acid

Downstream raw materials:

N-t-butoxycarbonyl-(4-fluoro-2-(methylthio)phenyl)methanamine

methyl 7-({[4-fluoro-2-(methylthio)benzyl]amino}-carbonyl)-8-hydroxy-1,6-naphthyridine-5-carboxylate

N-[4-fluoro-2-(methylthio)benzyl]-8-hydroxy-5-{methyl[(1-methyl-1H-imidazol-4-yl)sulfonyl]amino}-1,6-naphthyridine-7-carboxamide