4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-chlorophenyl)-

Base Information

• Chemical Name: 4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-chlorophenyl)-
• CAS No.: 141300-31-4
• Molecular Formula: C₁₂H₇ClN₆O
• Molecular Weight: 286.68
• DSSTox Substance ID: DTXSID50161675
• Nikkaji Number: J475.942G
• Wikidata: Q83030122
• Mol file: 141300-31-4.mol

Synonyms:BRN 4880077;4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-chlorophenyl)-;1,8-Dihydro-8-(4-chlorophenyl)-4H-pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one;141300-31-4;C12H7ClN6O;DTXSID50161675;LS-129406

Chemical Property of 4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-chlorophenyl)-

Chemical Property:

• Vapor Pressure: 3.37E-12mmHg at 25°C
• Boiling Point: 551.2°Cat760mmHg
• Flash Point: 287.2°C
• Density: 1.8g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 286.0369866
• Heavy Atom Count: 20
• Complexity: 486

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C=NN3C2=NC4=C(C3=O)C=NN4)Cl

Technology Process of 4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-chlorophenyl)-

There total 3 articles about 4H-Pyrazolo(3,4-d)(1,2,4)triazolo(1,5-a)pyrimidin-4-one, 1,8-dihydro-8-(4-chlorophenyl)- 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: 50.0%

5-Amino-6-(4-chloro-phenylamino)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one (141300-21-2) + orthoformic acid triethyl ester (122-51-0) → 8-(4-Chloro-phenyl)-1,8-dihydro-pyrazolo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidin-4-one (141300-31-4)

Guidance literature:

With toluene-4-sulfonic acid; for 18h; Heating;

DOI:10.1016/0223-5234(92)90064-8

Reference yield:

4-Chlorophenyl isothiocyanate (2131-55-7) → 8-(4-Chloro-phenyl)-1,8-dihydro-pyrazolo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidin-4-one (141300-31-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 54 percent / toluene / 6 h / Heating

2: 55 percent / NH₂NH₂*H₂O / ethanol / 8 h / Heating

3: 50 percent / p-toluenesulphonic acid / 18 h / Heating

With toluene-4-sulfonic acid; hydrazine hydrate; In ethanol; toluene;

DOI:10.1016/0223-5234(92)90064-8

Reference yield:

5-[3-(4-Chloro-phenyl)-thioureido]-1H-pyrazole-4-carboxylic acid ethyl ester (107466-15-9,958386-47-5) → 8-(4-Chloro-phenyl)-1,8-dihydro-pyrazolo[3,4-d][1,2,4]triazolo[1,5-a]pyrimidin-4-one (141300-31-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 55 percent / NH₂NH₂*H₂O / ethanol / 8 h / Heating

2: 50 percent / p-toluenesulphonic acid / 18 h / Heating

With toluene-4-sulfonic acid; hydrazine hydrate; In ethanol;

DOI:10.1016/0223-5234(92)90064-8

upstream raw materials:

5-Amino-6-(4-chloro-phenylamino)-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

orthoformic acid triethyl ester

4-Chlorophenyl isothiocyanate

5-[3-(4-Chloro-phenyl)-thioureido]-1H-pyrazole-4-carboxylic acid ethyl ester