9H-Purin-6-amine, N-(3-butoxyphenyl)-2-chloro-9-(phenylmethyl)-

Base Information

• Chemical Name: 9H-Purin-6-amine, N-(3-butoxyphenyl)-2-chloro-9-(phenylmethyl)-
• CAS No.: 125802-57-5
• Molecular Formula: C22H22 Cl N5 O
• Molecular Weight: 407.896
• ChEMBL ID: CHEMBL29718
• DSSTox Substance ID: DTXSID80925287
• Nikkaji Number: J294.150C
• Wikidata: Q82899586
• Mol file: 125802-57-5.mol

Synonyms:125802-57-5;9-Benzyl-N-(3-butoxyphenyl)-2-chloro-9H-purin-6-amine;9H-Purin-6-amine, N-(3-butoxyphenyl)-2-chloro-9-(phenylmethyl)-;CHEMBL29718;DTXSID80925287;9-benzyl-N-(3-butoxyphenyl)-2-chloro-purin-6-amine

Chemical Property of 9H-Purin-6-amine, N-(3-butoxyphenyl)-2-chloro-9-(phenylmethyl)-

Chemical Property:

• Vapor Pressure: 1.78E-12mmHg at 25°C
• Boiling Point: 557.8°Cat760mmHg
• Flash Point: 291.1°C
• Density: 1.28g/cm³
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 407.1512880
• Heavy Atom Count: 29
• Complexity: 492

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=CC=CC(=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4

Technology Process of 9H-Purin-6-amine, N-(3-butoxyphenyl)-2-chloro-9-(phenylmethyl)-

There total 3 articles about 9H-Purin-6-amine, N-(3-butoxyphenyl)-2-chloro-9-(phenylmethyl)- 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: 71.0%

3-n-butoxyaniline (23079-68-7) + 9-benzyl-2,6-dichloro-9H-purine (79064-26-9) → 9-benzyl-6-(3-butoxyanilino)-2-chloro-9H-purine (125802-57-5)

Guidance literature:

In ethanol; water; for 4h; Heating;

DOI:10.1021/jm00167a012

Reference yield:

meta-nitrophenol (554-84-7) → 9-benzyl-6-(3-butoxyanilino)-2-chloro-9H-purine (125802-57-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) sodium hydride / 1.) DMF, RT, 0.5 h, 2.) 120-140 deg C, 2 h

2: 88 percent / H₂ / 5percent Pd/C / ethanol / 1 h / 1520 - 2280 Torr

3: 71 percent / ethanol; H₂O / 4 h / Heating

With hydrogen; sodium hydride; palladium on activated charcoal; In ethanol; water;

DOI:10.1021/jm00167a012

Reference yield:

n-butyl 3-nitrophenylether (122329-01-5) → 9-benzyl-6-(3-butoxyanilino)-2-chloro-9H-purine (125802-57-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / H₂ / 5percent Pd/C / ethanol / 1 h / 1520 - 2280 Torr

2: 71 percent / ethanol; H₂O / 4 h / Heating

With hydrogen; palladium on activated charcoal; In ethanol; water;

DOI:10.1021/jm00167a012

upstream raw materials:

3-n-butoxyaniline

9-benzyl-2,6-dichloro-9H-purine

meta-nitrophenol

n-butyl 3-nitrophenylether