6-benzhydrylsulfanyl-7H-purine

Base Information

• Chemical Name: 6-benzhydrylsulfanyl-7H-purine
• CAS No.: 17416-87-4
• Molecular Formula: C18H14 N4 S
• Molecular Weight: 318.402
• NSC Number: 293942
• DSSTox Substance ID: DTXSID50393595
• Wikidata: Q82192403
• Mol file: 17416-87-4.mol

Synonyms:17416-87-4;6-benzhydrylsulfanyl-7H-purine;6-diphenylmethylthiopurine;Oprea1_110166;SCHEMBL3760208;DTXSID50393595;NSC293942;NSC-293942

Chemical Property of 6-benzhydrylsulfanyl-7H-purine

Chemical Property:

• Vapor Pressure: 8.96E-09mmHg at 25°C
• Boiling Point: 476.2°C at 760 mmHg
• Flash Point: 241.8°C
• Density: 1.31g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 318.09391764
• Heavy Atom Count: 23
• Complexity: 350

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)SC3=NC=NC4=C3NC=N4

Technology Process of 6-benzhydrylsulfanyl-7H-purine

There total 4 articles about 6-benzhydrylsulfanyl-7H-purine 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: 70.0%

6-Mercaptopurine (157930-09-1,157930-10-4,157930-11-5,157930-13-7,157930-14-8) + Bromodiphenylmethane (776-74-9) → 6-(benzhydrylthio)-9H-purine (17416-87-4)

Guidance literature:

6-Mercaptopurine; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 0.25h;

Bromodiphenylmethane; In N,N-dimethyl-formamide; at 20 ℃; for 12h;

Reference yield: 67.0%

6-mercaptopurine (50-44-2) + Bromodiphenylmethane (776-74-9) → 6-(benzhydrylthio)-9H-purine (17416-87-4)

Guidance literature:

6-mercaptopurine; With potassium carbonate; In N,N-dimethyl-formamide; at 25 ℃; for 0.25h; Inert atmosphere;

Bromodiphenylmethane; In N,N-dimethyl-formamide; at 25 ℃; for 4h; Inert atmosphere;

DOI:10.1021/ml300227d

Reference yield: 14.0%

Bromodiphenylmethane (776-74-9) + 6-mercapto-purine (50-44-2,157930-09-1,157930-10-4,157930-11-5,157930-13-7,157930-14-8) → 6-(benzhydrylthio)-9H-purine (17416-87-4)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 4h;

upstream raw materials:

Bromodiphenylmethane

6-mercapto-purine

6-mercaptopurine

6-Mercaptopurine

Downstream raw materials:

9-propyl-6-diphenylmethylthiopurine

9-<3-(thym-1-yl)propyl>-6-diphenylmethylthiopurine

C₄₄H₅₇N₁₃O₇S

C₂₄H₂₆N₄O₃S

Refernces

• 1、 Ko, Eunhwa,Kamkaew, Anyanee,Burgess, Kevin. "Small molecule ligands for active targeting of TrkC-expressing tumor cells". supporting information. p. 1008 - 1012. Retrieved 2013/02/23.