3-Fluoro-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile

Base Information

• Chemical Name: 3-Fluoro-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile
• CAS No.: 507269-27-4
• Molecular Formula: C13H7FN6
• Molecular Weight: 266.237
• DSSTox Substance ID: DTXSID80439334
• Wikidata: Q27076832
• Pharos Ligand ID: QF1WBJ3SPMSD
• ChEMBL ID: CHEMBL187107
• Mol file: 507269-27-4.mol

Synonyms:3-F-PT-BN;3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile

Chemical Property of 3-Fluoro-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 266.07162241
• Heavy Atom Count: 20
• Complexity: 382

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=NC(=C1)C2=NN(N=N2)C3=CC(=CC(=C3)C#N)F

Technology Process of 3-Fluoro-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile

There total 8 articles about 3-Fluoro-5-(5-pyridin-2-yltetrazol-2-yl)benzonitrile 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:

3-amino-5-fluoro-benzonitrile (210992-28-2) + 4-methyl-N'-[(1E)-pyridin-2-ylmethylene]benzenesulfonohydrazide → 3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile (507269-27-4)

Guidance literature:

3-amino-5-fluoro-benzonitrile; With hydrogenchloride; sodium nitrite; In ethanol; at 0 ℃;

4-methyl-N'-[(1E)-pyridin-2-ylmethylene]benzenesulfonohydrazide; With sodium hydroxide; at 0 ℃;

DOI:10.1016/j.bmcl.2004.09.012 DOI:10.1016/j.bmcl.2004.09.011 DOI:10.1016/j.bmcl.2004.09.018

Reference yield:

pyridine-2-carbaldehyde (1121-60-4) → 3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile (507269-27-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: ethanol / 20 °C

2.1: aq. NaNO₂; HCl / ethanol / 0 °C

2.2: aq. NaOH / ethanol / 0 °C

With hydrogenchloride; sodium nitrite; In ethanol;

DOI:10.1016/j.bmcl.2005.07.062

Reference yield:

3,5-difluorobenzonitrile (64248-63-1) → 3-fluoro-5-(5-pyridin-2-yl-2H-tetrazol-2-yl)benzonitrile (507269-27-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / NH₃ gas / dimethylsulfoxide / 48 h / 90 °C

2: aq. HCl; sodium nitrite / 0 - 5 °C

3: 1.35 g / pyridine / 0.5 h / 20 °C

With pyridine; hydrogenchloride; ammonia; sodium nitrite; In dimethyl sulfoxide;

DOI:10.1021/jm049828c

upstream raw materials:

3-amino-5-fluoro-benzonitrile

pyridine-2-carbaldehyde

1,3-dibromo-5-fluorobenzene

3-bromo-5-fluoroaniline