2-[(2-Chloro-5-fluoro-4-oxo-3(4H)-quinazolinyl)methyl]benzonitrile

Base Information

Chemical Name:2-[(2-Chloro-5-fluoro-4-oxo-3(4H)-quinazolinyl)methyl]benzonitrile
CAS No.:769158-33-0
Molecular Formula:C₁₆H₉ClFN₃O
Molecular Weight:313.718
Hs Code.:
DSSTox Substance ID:DTXSID301166480

Synonyms:SCHEMBL3423551;DTXSID301166480;2-[(2-Chloro-5-fluoro-4-oxo-3(4H)-quinazolinyl)methyl]benzonitrile;769158-33-0

Suppliers and Price of 2-[(2-Chloro-5-fluoro-4-oxo-3(4H)-quinazolinyl)methyl]benzonitrile

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Chemical Property of 2-[(2-Chloro-5-fluoro-4-oxo-3(4H)-quinazolinyl)methyl]benzonitrile

Chemical Property:

XLogP3:3.2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:313.0418178
Heavy Atom Count:22
Complexity:529

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1=CC=C(C(=C1)CN2C(=O)C3=C(C=CC=C3F)N=C2Cl)C#N

Technology Process of 2-[(2-Chloro-5-fluoro-4-oxo-3(4H)-quinazolinyl)methyl]benzonitrile

There total 3 articles about 2-[(2-Chloro-5-fluoro-4-oxo-3(4H)-quinazolinyl)methyl]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: 70.0%

: 769158-32-9
2-chloro-5-fluoroquinazolin-4(3H)-one

: 22115-41-9
2-(bromomethyl)benzonitrile

: 769158-33-0
2-((2-chloro-5-fluoro-4-oxoquinazolin-3(4H)-yl)methyl)benzonitrile

Guidance literature:: 2-chloro-5-fluoroquinazolin-4(3H)-one; With sodium hydride; In 1,2-dimethoxyethane; N,N-dimethyl-formamide; at 0 ℃; for 0.166667h;

With lithium bromide; In 1,2-dimethoxyethane; N,N-dimethyl-formamide; at 0 - 20 ℃; for 0.25h;

2-(bromomethyl)benzonitrile; In 1,2-dimethoxyethane; N,N-dimethyl-formamide; at 65 ℃; Further stages.;
DOI:10.1021/jm070104l

Reference yield:

: 87611-00-5
2,4-dichloro-5-fluoroquinazoline

: 769158-33-0
2-((2-chloro-5-fluoro-4-oxoquinazolin-3(4H)-yl)methyl)benzonitrile

Guidance literature:: Multi-step reaction with 2 steps

1.1: aq. NaOH / tetrahydrofuran / 4 h / 20 °C

2.1: NaH / dimethylformamide; 1,2-dimethoxy-ethane / 0.17 h / 0 °C

2.2: LiBr / dimethylformamide; 1,2-dimethoxy-ethane / 0.25 h / 0 - 20 °C

2.3: 70 percent / dimethylformamide; 1,2-dimethoxy-ethane / 65 °C

With sodium hydroxide; sodium hydride; In tetrahydrofuran; 1,2-dimethoxyethane; N,N-dimethyl-formamide;
DOI:10.1021/jm070104l

Reference yield:

: 192570-33-5
5-fluoro-1H-quinazoline-2,4(1H,3H)-dione

: 769158-33-0
2-((2-chloro-5-fluoro-4-oxoquinazolin-3(4H)-yl)methyl)benzonitrile

Guidance literature:: Multi-step reaction with 3 steps

1.1: POCl₃; N,N-dimethylaniline / 16 h / Heating

2.1: aq. NaOH / tetrahydrofuran / 4 h / 20 °C

3.1: NaH / dimethylformamide; 1,2-dimethoxy-ethane / 0.17 h / 0 °C

3.2: LiBr / dimethylformamide; 1,2-dimethoxy-ethane / 0.25 h / 0 - 20 °C

3.3: 70 percent / dimethylformamide; 1,2-dimethoxy-ethane / 65 °C

With sodium hydroxide; sodium hydride; N,N-dimethyl-aniline; trichlorophosphate; In tetrahydrofuran; 1,2-dimethoxyethane; N,N-dimethyl-formamide;
DOI:10.1021/jm070104l