3-(1-Oxo-4-phenylphthalazin-2(1H)-YL)propanenitrile

Base Information

• Chemical Name: 3-(1-Oxo-4-phenylphthalazin-2(1H)-YL)propanenitrile
• CAS No.: 76972-37-7
• Molecular Formula: C17H13 N3 O
• Molecular Weight: 275.30462
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50365191
• Wikidata: Q82149653
• ChEMBL ID: CHEMBL1721782
• Mol file: 76972-37-7.mol

Synonyms:76972-37-7;3-(1-OXO-4-PHENYLPHTHALAZIN-2(1H)-YL)PROPANENITRILE;3-(1-oxo-4-phenylphthalazin-2-yl)propanenitrile;3-(1-Oxo-4-Phenylphthalazin-2(1H)-yl)propaneitrile;3-(1-oxo-4-phenyl-2(1H)-phthalazinyl)propanenitrile;Oprea1_142000;MLS001207085;3-(1-Oxo-4-phenyl-1H-phthalazin-2-yl)-propionitrile;CHEMBL1721782;DTXSID50365191;HMS1688J06;HMS2832G18;AKOS000521296;NCGC00309032-01;SMR000523394;AB00820949-07;AN-829/14136027;SR-01000364859;3-(1-Oxo-4-phenyl-1H-phthalazin-2-yl)propanitrile;SR-01000364859-1;Z91665038

Chemical Property of 3-(1-Oxo-4-phenylphthalazin-2(1H)-YL)propanenitrile

Chemical Property:

• PSA: 58.68000
• LogP: 2.97718
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.105862047
• Heavy Atom Count: 21
• Complexity: 470

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)C2=NN(C(=O)C3=CC=CC=C32)CCC#N

Technology Process of 3-(1-Oxo-4-phenylphthalazin-2(1H)-YL)propanenitrile

There total 3 articles about 3-(1-Oxo-4-phenylphthalazin-2(1H)-YL)propanenitrile 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:

2-Benzoylbenzoic acid (85-52-9) → 3-(1-oxo-4-phenyl-1H-phthalazin-2-yl)-propionitrile (76972-37-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / hydrazine sulfate, sodium acetate / H₂O

2: trimethylbenzylammonium hydroxide (Triton B) / ethanol / 8 h / Heating

With sodium acetate; N-benzyl-trimethylammonium hydroxide; hydrazinium sulfate; In ethanol; water;

DOI:10.1021/jm00350a018

Reference yield:

4-phenyl-2H-phthalazin-1-one (5004-45-5) + acrylonitrile (107-13-1,25014-41-9) → 3-(1-oxo-4-phenyl-1H-phthalazin-2-yl)-propionitrile (76972-37-7)

Guidance literature:

With N-benzyl-trimethylammonium hydroxide; In 1,4-dioxane; at 120 ℃; for 3h; Yield given;

Reference yield:

→ 3-(1-oxo-4-phenyl-1H-phthalazin-2-yl)-propionitrile (76972-37-7)

Guidance literature:

4-Phenyl-2H-phthalazinon-(1), Acrylnitril, Pyridin in Wasser, Siedetemperatur;

DOI:10.1016/S0040-4020(01)98615-6

upstream raw materials:

4-phenyl-2H-phthalazin-1-one

acrylonitrile

2-Benzoylbenzoic acid

Downstream raw materials:

3-(1-oxo-4-phenyl-1H-phthalazin-2-yl)-propionic acid

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