Benzenethiol, 2-[(2-pyridinylmethyl)amino]-

Base Information

• Chemical Name: Benzenethiol, 2-[(2-pyridinylmethyl)amino]-
• CAS No.: 52797-54-3
• Molecular Formula: C12H12N2S
• Molecular Weight: 216.307
• DSSTox Substance ID: DTXSID40446847
• Nikkaji Number: J719.448J
• Wikidata: Q82265576
• ChEMBL ID: CHEMBL4563833
• Mol file: 52797-54-3.mol

Synonyms:2-(2-Pyridylmethylamino)benzenethiol;52797-54-3;Benzenethiol, 2-[(2-pyridinylmethyl)amino]-;CHEMBL4563833;DTXSID40446847

Chemical Property of Benzenethiol, 2-[(2-pyridinylmethyl)amino]-

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 216.07211956
• Heavy Atom Count: 15
• Complexity: 187

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)NCC2=CC=CC=N2)S

Technology Process of Benzenethiol, 2-[(2-pyridinylmethyl)amino]-

There total 7 articles about Benzenethiol, 2-[(2-pyridinylmethyl)amino]- 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: 94.0%

2-(2-Pyridyl)benzothiazolin (19257-96-6) → 2-{[(pyridin-2-yl)methyl]amino}-benzenethiol (52797-54-3)

Guidance literature:

With sodium tetrahydroborate; In methanol;

DOI:10.1002/cber.19961290412

Reference yield: 72.0%

pyridine-2-carbaldehyde (1121-60-4) + 2-amino-benzenethiol (137-07-5) → 2-{[(pyridin-2-yl)methyl]amino}-benzenethiol (52797-54-3)

Guidance literature:

pyridine-2-carbaldehyde; 2-amino-benzenethiol; In methanol; at 65 ℃; for 3h;

With sodium tetrahydroborate; In methanol; at 0 - 65 ℃;

DOI:10.1002/ejic.201800081

Reference yield:

2-(2'-pyridyl)benzothiazole (716-80-3) → 2-{[(pyridin-2-yl)methyl]amino}-benzenethiol (52797-54-3)

Guidance literature:

2-(2'-pyridyl)benzothiazole; With zinc diacetate; In methanol; water; for 0.5h;

With sodium tetrahydroborate; In methanol; water; for 0.25h;

With hydrogen sulfide; In methanol; water; for 0.166667h;

upstream raw materials:

2-(2-Pyridyl)benzothiazolin

2-(2'-pyridyl)benzothiazole

pyridine-2-carbaldehyde

2-amino-benzenethiol

Downstream raw materials:

1-chloro-3,4-dicyano-6-[2-(2-pyridylmethylamino)phenylsulfanyl]benzene

[Zn(SC(C₆H₅)3)(C₅H₄NCH₂NHC₆H₄S)]

[Zn(C₅H₄NCH₂NHC₆H₄S)2]

[Zn(OCOC₆H₅)(C₅H₄NCH₂NHC₆H₄S)]