4-(Pyrido[3,4-e][1,2,4]triazin-3-yl)benzonitrile

Base Information

• Chemical Name: 4-(Pyrido[3,4-e][1,2,4]triazin-3-yl)benzonitrile
• CAS No.: 121845-60-1
• Molecular Formula: C13H7 N5
• Molecular Weight: 233.232
• DSSTox Substance ID: DTXSID90153397
• Nikkaji Number: J239.918K
• Wikidata: Q83020268
• ChEMBL ID: CHEMBL79966
• Mol file: 121845-60-1.mol

Synonyms:121845-60-1;4-(Pyrido[3,4-e][1,2,4]triazin-3-yl)benzonitrile;4-pyrido[3,4-e][1,2,4]triazin-3-ylbenzonitrile;4-Pyrido(3,4-e)(1,2,4)triazin-3-yl-benzonitrile;4-Pyrido[3,4-e][1,2,4]triazin-3-yl-benzonitrile;CHEMBL79966;DTXSID90153397;BENZENESULFINICACIDSODIUMSALTDIHYDRATE;3-(4-Cyanophenyl)pyrido[3,4-e]-1,2,4-triazine

Chemical Property of 4-(Pyrido[3,4-e][1,2,4]triazin-3-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 2.4E-10mmHg at 25°C
• Boiling Point: 505.6°Cat760mmHg
• Flash Point: 156.9°C
• PSA: 75.35000
• Density: 1.4g/cm³
• LogP: 1.95848
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 233.07014524
• Heavy Atom Count: 18
• Complexity: 328

Purity/Quality:

98%min ^*data from raw suppliers

4-(PYRIDO-[3,4-E][1,2,4]-TRIAZIN-3-YL)BENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C2=NC3=C(C=CN=C3)N=N2

Technology Process of 4-(Pyrido[3,4-e][1,2,4]triazin-3-yl)benzonitrile

There total 7 articles about 4-(Pyrido[3,4-e][1,2,4]triazin-3-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:

4-hydroxy-3-nitropyridine (5435-54-1) → 4-Pyrido[3,4-e][1,2,4]triazin-3-yl-benzonitrile (121845-60-1)

Guidance literature:

Multi-step reaction with 6 steps

1: 87 percent / PCl₅, POCl₃ / 6 h / 130 - 140 °C

2: 77 percent / N₂H₄*H₂O / ethanol / 1.) 0 deg C, 0.75 h, 2.) 25 deg C, 3.5 h

3: tetrahydrofuran / 1.) 0 deg C, 1.5 h, 2.) 25 deg C, overnight

4: H₂ / 5percent Pd/C / aq. ethanol / 2327.2 Torr

5: HCl / ethanol / 1.) 25 deg C, 5 h, 2.) reflux, 1.5 h

6: MnO₂, 5 M NaOH / H₂O / 0.83 h / pH 6

With hydrogenchloride; manganese(IV) oxide; sodium hydroxide; phosphorus pentachloride; hydrogen; hydrazine hydrate; trichlorophosphate; palladium on activated charcoal; In tetrahydrofuran; ethanol; water;

DOI:10.1021/jm00131a010

Reference yield:

pyridin-4-ol (626-64-2,157061-69-3) → 4-Pyrido[3,4-e][1,2,4]triazin-3-yl-benzonitrile (121845-60-1)

Guidance literature:

Multi-step reaction with 7 steps

1: 72 percent / HNO₃, H₂SO₄, SO₃ / 1 h / Heating

2: 87 percent / PCl₅, POCl₃ / 6 h / 130 - 140 °C

3: 77 percent / N₂H₄*H₂O / ethanol / 1.) 0 deg C, 0.75 h, 2.) 25 deg C, 3.5 h

4: tetrahydrofuran / 1.) 0 deg C, 1.5 h, 2.) 25 deg C, overnight

5: H₂ / 5percent Pd/C / aq. ethanol / 2327.2 Torr

6: HCl / ethanol / 1.) 25 deg C, 5 h, 2.) reflux, 1.5 h

7: MnO₂, 5 M NaOH / H₂O / 0.83 h / pH 6

With hydrogenchloride; manganese(IV) oxide; sodium hydroxide; phosphorus pentachloride; sulfuric acid; sulfur trioxide; hydrogen; nitric acid; hydrazine hydrate; trichlorophosphate; palladium on activated charcoal; In tetrahydrofuran; ethanol; water;

DOI:10.1021/jm00131a010

Reference yield:

4-hydrazino-3-nitropyridine (33544-42-2) → 4-Pyrido[3,4-e][1,2,4]triazin-3-yl-benzonitrile (121845-60-1)

Guidance literature:

Multi-step reaction with 4 steps

1: tetrahydrofuran / 1.) 0 deg C, 1.5 h, 2.) 25 deg C, overnight

2: H₂ / 5percent Pd/C / aq. ethanol / 2327.2 Torr

3: HCl / ethanol / 1.) 25 deg C, 5 h, 2.) reflux, 1.5 h

4: MnO₂, 5 M NaOH / H₂O / 0.83 h / pH 6

With hydrogenchloride; manganese(IV) oxide; sodium hydroxide; hydrogen; palladium on activated charcoal; In tetrahydrofuran; ethanol; water;

DOI:10.1021/jm00131a010

upstream raw materials:

pyridin-4-ol

4-hydrazino-3-nitropyridine

4-hydroxy-3-nitropyridine

4-chloro-3-nitropyridine