2,4-Dichloroquinazoline-6-carbonitrile

Base Information

• Chemical Name: 2,4-Dichloroquinazoline-6-carbonitrile
• CAS No.: 150449-98-2
• Molecular Formula: C9H3Cl2N3
• Molecular Weight: 224.0462
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70596349
• Wikidata: Q82491582
• Mol file: 150449-98-2.mol

Synonyms:2,4-DICHLOROQUINAZOLINE-6-CARBONITRILE;150449-98-2;6-Quinazolinecarbonitrile, 2,4-dichloro-;2,4-dichloro-6-cyanoquinazoline;SCHEMBL7505331;DTXSID70596349;KHWYUDBVRMAWGX-UHFFFAOYSA-N;AKOS015851277;SB13557;DB-063859;CS-0434133;E80502;EN300-225325;A856552;J-507192;Z1269173931

Chemical Property of 2,4-Dichloroquinazoline-6-carbonitrile

Chemical Property:

• Vapor Pressure: 0.00522mmHg at 25°C
• Boiling Point: 275°C at 760 mmHg
• PKA: -1.52±0.30(Predicted)
• Flash Point: 120.1°C
• PSA: 49.57000
• Density: 1.57g/cm³
• LogP: 2.80828
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 222.9704025
• Heavy Atom Count: 14
• Complexity: 262

Purity/Quality:

99%, ^*data from raw suppliers

2,4-Dichloroquinazoline-6-carbonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C#N)C(=NC(=N2)Cl)Cl
• Uses: 2,4-Dichloro-6-quinazolinecarbonitrile is used as a reagent in the discovery of histamine receptor inhibitors.

Technology Process of 2,4-Dichloroquinazoline-6-carbonitrile

There total 1 articles about 2,4-Dichloroquinazoline-6-carbonitrile 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:

2,4-dihydroxy-6-carbamoylquinazoline → 2,4-dichloroquinazoline-6-carbonitrile (150449-98-2)

Guidance literature:

With thionyl chloride; phosphorus pentachloride; trichlorophosphate; In hexane; ethyl acetate;

Reference yield: 78.0%

2,4-dichloroquinazoline-6-carbonitrile (150449-98-2) + methyl 4-((1r,4r)-4-aminocyclohexyl)piperazine-1-carboxylate → methyl 4-(trans-4-((2-chloro-6-cyanoquinazolin-4-yl)amino)cyclohexyl)piperazine-1-carboxylate

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; at 60 ℃; for 3h; regioselective reaction;

DOI:10.1021/acs.jmedchem.9b01346

Reference yield: 56.0%

2,4-dichloroquinazoline-6-carbonitrile (150449-98-2) + 1-(4-(trans-4-aminocyclohexyl)piperazin-1-yl)ethanone → 4-([trans-4-(4-acetylpiperazin-1-yl)cyclohexyl]amino)-2-chloroquinazoline-6-carbonitrile

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In butan-1-ol; at 150 ℃; for 3h; regioselective reaction; Sealed tube; Microwave irradiation;

DOI:10.1021/acs.jmedchem.9b01346

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