2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one

Base Information

• Chemical Name: 2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one
• CAS No.: 864224-08-8
• Molecular Formula: C17H13NO
• Molecular Weight: 247.296
• UNII: DXL4CVS8KQ
• ChEMBL ID: CHEMBL252956
• DSSTox Substance ID: DTXSID10464098
• Pharos Ligand ID: SF1SDLZG68ZD
• Wikidata: Q82289291
• Mol file: 864224-08-8.mol

Synonyms:2-(PHENYLETHYNYL)-7,8-DIHYDROQUINOLIN-5(6H)-ONE;864224-08-8;2-(2-phenylethynyl)-7,8-dihydro-6H-quinolin-5-one;CHEMBL252956;2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one;2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinolin-5-one;DXL4CVS8KQ;SCHEMBL4325876;DTXSID10464098;XOUDFZJCSDKXLG-UHFFFAOYSA-N;AMY26023;BDBM50231741;AKOS025146642;AS-41243;PD180684;CS-0364752;A850298;7,8-Dihydro-2-(2-phenylethynyl)-5(6H)-quinolinone;7,8-dihydro-2-(2-phenylethynyl)quinolin-5(6H)-one;5(6H)-Quinolinone, 7,8-dihydro-2-(2-phenylethynyl)-;2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one, 98%

Chemical Property of 2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one

Chemical Property:

• PSA: 29.96000
• LogP: 3.00040
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 247.099714038
• Heavy Atom Count: 19
• Complexity: 396

Purity/Quality:

97% ^*data from raw suppliers

2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2=C(C=CC(=N2)C#CC3=CC=CC=C3)C(=O)C1

Technology Process of 2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one

There total 2 articles about 2-(Phenylethynyl)-7,8-dihydroquinolin-5(6H)-one 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: 15.0%

2-chloro-7,8-dihydro-6H-quinolin-5-one (124467-36-3) + phenylacetylene (536-74-3) → 2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one (864224-08-8)

Guidance literature:

With triethylamine; tetrakis(triphenylphosphine) palladium⁽⁰⁾; for 3h; Heating / reflux;

Reference yield: 15.0%

→ 2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one (864224-08-8)

Guidance literature:

Reference yield: 46.0%

2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one (864224-08-8) → (R)-2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-ol (1007107-73-4) + (S)-2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-ol (1007107-72-3)

Guidance literature:

With sodium tetrahydroborate; In isopropyl alcohol; at 20 ℃; for 5h; enantiomers separation by HPLC Chiralpack AD-H;

DOI:10.1021/jm0611298

upstream raw materials:

2-chloro-7,8-dihydro-6H-quinolin-5-one

phenylacetylene

Downstream raw materials:

(R)-2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-ol

(S)-2-phenylethynyl-5,6,7,8-tetrahydro-quinolin-5-ol

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