4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine

Base Information

• Chemical Name: 4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine
• CAS No.: 885524-07-2
• Molecular Formula: C₁₁H₆ClFN₄
• Molecular Weight: 248.647
• Hs Code.: 2933599590
• European Community (EC) Number: 886-590-8
• DSSTox Substance ID: DTXSID60406125
• Nikkaji Number: J2.657.578H
• Wikidata: Q82211017
• Mol file: 885524-07-2.mol

Synonyms:4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine;885524-07-2;4-chloro-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine;SCHEMBL13387475;DTXSID60406125;MFCD06660830;STL115565;AKOS000122803;CS-0225883;EN300-12513;Z119989984;1-(4-Fluorophenyl)-4-chloro-1H-pyrazolo[3,4-d]pyrimidine;4-Chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine, AldrichCPR

Chemical Property of 4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine

Chemical Property:

• Boiling Point: 319.0±42.0 °C(Predicted)
• PKA: 1.33±0.30(Predicted)
• Density: 1.54±0.1 g/cm3(Predicted)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 248.0265021
• Heavy Atom Count: 17
• Complexity: 272

Purity/Quality:

99% ^*data from raw suppliers

4-Chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1N2C3=C(C=N2)C(=NC=N3)Cl)F

Technology Process of 4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine

There total 9 articles about 4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-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: 99.0%

4,6-dichloro-5-{[2-(4-fluorophenyl)hydrazono]methyl}pyrimidine → 4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine (885524-07-2)

Guidance literature:

In acetonitrile; at 200 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1055/s-0033-1338862

Reference yield: 99.0%

4,6-dichloro-5-((2-(4-fluorophenyl)hydrazono)methyl)pyrimidine (1429924-45-7) → 4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine (885524-07-2)

Guidance literature:

In 1,4-dioxane; at 200 ℃; for 0.333333h; Sealed tube;

DOI:10.1021/ol4005382

Reference yield: 87.0%

1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol (289651-72-5) → 4-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidine (885524-07-2)

Guidance literature:

With trichlorophosphate; for 24h; Reflux;

DOI:10.1007/s00044-018-2199-4

upstream raw materials:

1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol

4-fluorophenylhydrazine

2,6-dichloro-pyrimidine carbaldehyde

4-fluorophenyhydrazine hydrochloride

Downstream raw materials:

C₁₇H₁₈FN₅