3-Benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Base Information

• Chemical Name: 3-Benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine
• CAS No.: 21410-06-0
• Molecular Formula: C11H8ClN5
• Molecular Weight: 245.671
• Hs Code.: 2933990090
• European Community (EC) Number: 969-568-3
• DSSTox Substance ID: DTXSID70503876
• Wikidata: Q82357959
• Mol file: 21410-06-0.mol

Synonyms:21410-06-0;3-Benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine;3-Benzyl-7-chloro-3H-[1,2,3]-triazolo[4,5-d]pyrimidine;3-benzyl-7-chlorotriazolo[4,5-d]pyrimidine;3H-1,2,3-Triazolo[4,5-d]pyrimidine,7-chloro-3-(phenylmethyl)-;LCZC2238;SCHEMBL4922738;DTXSID70503876;MFCD09038669;AKOS015839363;AS-30813;CS-0112434;3-benzyl-7-chlorotriazolo[4, 5-d]pyrimidine;VU0650000-1;EN300-705765;Z1741974260

Chemical Property of 3-Benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.749
• Boiling Point: 454.872 °C at 760 mmHg
• PKA: 0.98±0.30(Predicted)
• Flash Point: 228.898 °C
• PSA: 56.49000
• Density: 1.506 g/cm³
• LogP: 1.92300
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 245.0468230
• Heavy Atom Count: 17
• Complexity: 258

Purity/Quality:

97% ^*data from raw suppliers

3-Benzyl-7-chloro-3H-[1,2,3]-triazolo[4,5-d]pyrimidine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)Cl)N=N2

Technology Process of 3-Benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine

There total 6 articles about 3-Benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine 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: 60.0%

3-Benzyl-7-hydroxy-3H-1,2,3-triazolo<4,5-d>pyrimidine (21324-31-2) → 3-benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine (21410-06-0)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; Heating;

DOI:10.1080/10426500008076331

Reference yield: 44.0%

3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol (21324-31-2) → 3-benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine (21410-06-0)

Guidance literature:

With thionyl chloride; In chloroform; N,N-dimethyl-formamide; for 3h; Heating / reflux;

Reference yield:

4-amino-3-benzyl-1,2,3-triazole-5-carboxamide (4342-08-9) → 3-benzyl-7-chloro-3H-[1,2,3]triazolo[4,5-d]pyrimidine (21410-06-0)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 8 h / Heating

2: POCl₃; N,N-diethylaniline / 6 h / 90 °C

With N,N-diethylaniline; trichlorophosphate; In ethanol;

DOI:10.1016/j.bmc.2005.04.063

upstream raw materials:

3-Benzyl-7-hydroxy-3H-1,2,3-triazolo<4,5-d>pyrimidine

4-amino-3-benzyl-1,2,3-triazole-5-carboxamide

benzyl azide

3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol