1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine

Base Information

• Chemical Name: 1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine
• CAS No.: 53645-79-7
• Molecular Formula: C11H8N4
• Molecular Weight: 196.211
• ChEMBL ID: CHEMBL3342188
• DSSTox Substance ID: DTXSID40461914
• Nikkaji Number: J934.209E
• Mol file: 53645-79-7.mol

Synonyms:1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine;53645-79-7;CHEMBL3342188;1H-Pyrazolo[3,4-d]pyrimidine, 1-phenyl-;SCHEMBL3761998;DTXSID40461914;BDBM50030763

Chemical Property of 1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine

Chemical Property:

• PSA: 43.60000
• LogP: 1.81550
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 196.074896272
• Heavy Atom Count: 15
• Complexity: 215

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C3=NC=NC=C3C=N2

Technology Process of 1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine

There total 21 articles about 1-Phenyl-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: 68.0%

4-chloro-1-(phenyl)-1H-pyrazolo[3,4-d]pyrimidine (5334-48-5) + acetone (67-64-1) → 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine (53645-79-7) + 2-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-propanol

Guidance literature:

4-chloro-1-(phenyl)-1H-pyrazolo[3,4-d]pyrimidine; With lithium n-butanetelluroate; In tetrahydrofuran; at 20 ℃; for 0.166667h;

With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.166667h;

acetone; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1016/S0040-4020(01)00089-8

Reference yield: 67.0%

Octanal (124-13-0) + 5-benzoyl-4,5-dihydro-1-phenyl-1H-pyrazolo<3,4-d>pyrimidine-4-carbonitrile (110212-00-5) → 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine (53645-79-7) + (+/-)-benzoic acid 1-cyano-octyl ester (115393-18-5) + Benzoic acid 1-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-octyl ester (115377-81-6)

Guidance literature:

With sodium hydride; In N,N-dimethyl-formamide; for 0.5h;

Reference yield: 64.0%

1,3,5-Triazine (290-87-9) + sodium 5-amino-1-phenyl-4-pyrazolecarboxylate → 1-phenyl-1H-pyrazolo[3,4-d]pyrimidine (53645-79-7)

Guidance literature:

With boron trifluoride diethyl etherate; In dimethyl sulfoxide; at 100 ℃; for 3h;

DOI:10.1016/S0040-4039(01)01822-6

upstream raw materials:

butanoic acid anhydride

5-methyl-1-phenyl-1H-pyrazolo<3,4-d>pyrimidinium iodide

Octanal

5-benzoyl-4,5-dihydro-1-phenyl-1H-pyrazolo<3,4-d>pyrimidine-4-carbonitrile

Downstream raw materials:

furan-2-yl-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-methanone

4-(1-phenyl-1H-pyrazolo<3,4-d>pyrimidin-4-yl)quinazoline

N-formylbenzamide

5-amino-1-phenyl-1H-pyrazole-4-carbaldehyde

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