9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-(4-(trifluoromethyl)phenyl)-

Base Information

• Chemical Name: 9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-(4-(trifluoromethyl)phenyl)-
• CAS No.: 125802-45-1
• Molecular Formula: C19H13 Cl F3 N5
• Molecular Weight: 403.7882
• ChEMBL ID: CHEMBL30218
• DSSTox Substance ID: DTXSID10925275
• Nikkaji Number: J294.139B
• Wikidata: Q82899567
• Mol file: 125802-45-1.mol

Synonyms:125802-45-1;9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-(4-(trifluoromethyl)phenyl)-;9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-[4-(trifluoromethyl)phenyl]-;CHEMBL30218;DTXSID10925275;9-benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]purin-6-amine;9-Benzyl-2-chloro-N-[4-(trifluoromethyl)phenyl]-9H-purin-6-amine

Chemical Property of 9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-(4-(trifluoromethyl)phenyl)-

Chemical Property:

• Vapor Pressure: 2.72E-10mmHg at 25°C
• Boiling Point: 504.2°Cat760mmHg
• Flash Point: 258.7°C
• Density: 1.45g/cm³
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 403.0811576
• Heavy Atom Count: 28
• Complexity: 508

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC=C(C=C4)C(F)(F)F

Technology Process of 9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-(4-(trifluoromethyl)phenyl)-

There total 1 articles about 9H-Purin-6-amine, 2-chloro-9-(phenylmethyl)-N-(4-(trifluoromethyl)phenyl)- 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: 29.0%

4-aminobenzotrifluoride hydrochloride (90774-69-9) + 9-benzyl-2,6-dichloro-9H-purine (79064-26-9) → (9-Benzyl-2-chloro-9H-purin-6-yl)-(4-trifluoromethyl-phenyl)-amine (125802-45-1)

Guidance literature:

With 2,4,6-trimethyl-pyridine; In ethanol; water; for 5h; Heating;

DOI:10.1021/jm00167a012

upstream raw materials:

4-aminobenzotrifluoride hydrochloride

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