6H-Purine-6-thione, 1,9-dihydro-2-((4-butylphenyl)amino)-

Base Information

• Chemical Name: 6H-Purine-6-thione, 1,9-dihydro-2-((4-butylphenyl)amino)-
• CAS No.: 104715-68-6
• Molecular Formula: C15H17 N5 S
• Molecular Weight: 299.394
• NSC Number: 685805
• DSSTox Substance ID: DTXSID00146674
• ChEMBL ID: CHEMBL16129
• Mol file: 104715-68-6.mol

Synonyms:2-(p-n-Butylphenyl)-6-thioguanine;BRN 5581980;6H-Purine-6-thione, 1,9-dihydro-2-((4-butylphenyl)amino)-;NSC685805;CHEMBL16129;1,9-Dihydro-2-((4-butylphenyl)amino)-6H-purine-6-thione;104715-68-6;C15H17N5S;DTXSID00146674;BDBM50025595;C15-H17-N5-S;NSC-685805;2-(4-Butylanilino)-9H-purine-6-thiol;NCI60_030848;LS-127178;2-(4-Butylanilino)-9H-purin-6-yl hydrosulfide;2-(4-Butyl-phenylamino)-1,9-dihydro-purine-6-thione

Chemical Property of 6H-Purine-6-thione, 1,9-dihydro-2-((4-butylphenyl)amino)-

Chemical Property:

• Vapor Pressure: 7.95E-12mmHg at 25°C
• Boiling Point: 542.4°C at 760 mmHg
• Flash Point: 281.8°C
• Density: 1.36g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 299.12046674
• Heavy Atom Count: 21
• Complexity: 403

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)NC2=NC(=S)C3=C(N2)N=CN3

Technology Process of 6H-Purine-6-thione, 1,9-dihydro-2-((4-butylphenyl)amino)-

There total 3 articles about 6H-Purine-6-thione, 1,9-dihydro-2-((4-butylphenyl)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: 70.0%

N2-(p-n-butylphenyl)guanine (83173-14-2) → 2-(p-n-butylphenyl)-6-thioguanine (104715-68-6)

Guidance literature:

With pyridine; tetraphosphorus decasulfide; for 3h; Heating;

DOI:10.1021/jm00384a019

Reference yield:

4-Butylaniline (104-13-2) → 2-(p-n-butylphenyl)-6-thioguanine (104715-68-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 4-butylaniline hydrochloride / 2-methoxy-ethanol / Heating

2: 70 percent / P₂S₅, pyridine / 3 h / Heating

With pyridine; tetraphosphorus decasulfide; p-butylaniline hydrochloride; In 2-methoxy-ethanol;

DOI:10.1021/jm00384a019

Reference yield:

2-bromo-1,9-dihydro-6H-purin-6-one (87781-93-9) → 2-(p-n-butylphenyl)-6-thioguanine (104715-68-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 4-butylaniline hydrochloride / 2-methoxy-ethanol / Heating

2: 70 percent / P₂S₅, pyridine / 3 h / Heating

With pyridine; tetraphosphorus decasulfide; p-butylaniline hydrochloride; In 2-methoxy-ethanol;

DOI:10.1021/jm00384a019

upstream raw materials:

N²-(p-n-butylphenyl)guanine

4-Butylaniline

2-bromo-1,9-dihydro-6H-purin-6-one

Downstream raw materials:

2-(p-n-butylanilino)-6-(methylthio)purine