Coumarin, 4-chloro-7-diethylamino-

Base Information

• Chemical Name: Coumarin, 4-chloro-7-diethylamino-
• CAS No.: 131447-40-0
• Molecular Formula: C13H14 Cl N O2
• Molecular Weight: 251.713
• DSSTox Substance ID: DTXSID70157050
• Nikkaji Number: J1.420.263C
• Wikidata: Q83025170
• Pharos Ligand ID: 18S955XH94JT
• ChEMBL ID: CHEMBL1423810
• Mol file: 131447-40-0.mol

Synonyms:131447-40-0;4-chloro-7-(diethylamino)chromen-2-one;Coumarin, 4-chloro-7-diethylamino-;4-chloro-7-(diethylamino)-2H-chromen-2-one;2H-1-Benzopyran-2-one, 4-chloro-7-(diethylamino)-;4-Chloro-7-diethylamino-chromen-2-one;Oprea1_426656;Oprea1_670185;MLS000529222;4-Chloro-7-diethylaminocoumarin;CHEMBL1423810;SCHEMBL12651810;DTXSID70157050;HMS2335A19;STK331475;AKOS000667020;NCGC00245462-01;SMR000121697;SR-01000393931;SR-01000393931-1

Chemical Property of Coumarin, 4-chloro-7-diethylamino-

Chemical Property:

• Vapor Pressure: 6.74E-07mmHg at 25°C
• Boiling Point: 409°Cat760mmHg
• Flash Point: 201.1°C
• PSA: 33.45000
• Density: 1.25g/cm³
• LogP: 3.29260
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 251.0713064
• Heavy Atom Count: 17
• Complexity: 325

Purity/Quality:

4-CHLORO-7-(DIETHYLAMINO)CHROMEN-2-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)Cl

Technology Process of Coumarin, 4-chloro-7-diethylamino-

There total 2 articles about Coumarin, 4-chloro-7-diethylamino- 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: 86.0%

7-(diethylamino)-4-hydroxy-2H-chromen-2-one (64369-55-7) → 7-(diethylamino)-4-chlorocoumarin (131447-40-0)

Guidance literature:

With trichlorophosphate; for 4h; Reflux;

DOI:10.1021/ja409578w

Reference yield: 40.0%

malonic acid (141-82-2) + 3-diethylaminophenol (91-68-9) → 4-Chloro-8-diethylamino-pyrano[3,2-c]chromene-2,5-dione (132092-32-1) + 7-(diethylamino)-4-chlorocoumarin (131447-40-0)

Guidance literature:

With trichlorophosphate; at 90 - 100 ℃; for 3h;

DOI:10.1007/BF00756428

Reference yield: 82.0%

L-phenylalanine (63-91-2,25191-15-5,658-69-5,67675-33-6) + 7-(diethylamino)-4-chlorocoumarin (131447-40-0) → (7-(diethylamino)-2-oxo-2H-chromen-4-yl)-L-phenylalanine

Guidance literature:

With copper(l) iodide; potassium carbonate; In water; at 80 ℃; for 0.25h; Microwave irradiation;

DOI:10.1016/j.tetlet.2016.05.016

upstream raw materials:

malonic acid

3-diethylaminophenol

7-(diethylamino)-4-hydroxy-2H-chromen-2-one

Downstream raw materials:

4-Chloro-7-diethylamino-3-phenyl-chromen-2-one

4-NH-cyclohexyl-7-diethylaminocoumarin

7-diethylamino-2H-benzopyran-2-one

4-hydrazino-7-diethylamino-2H-benzopyran-2-one