2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-

Base Information

• Chemical Name: 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-
• CAS No.: 62143-26-4
• Molecular Formula: C21H19N3O2S
• Molecular Weight: 377.467
• Hs Code.: 2934999090
• European Community (EC) Number: 263-433-6
• DSSTox Substance ID: DTXSID5069546
• Nikkaji Number: J25.640D
• Wikidata: Q81996469
• Mol file: 62143-26-4.mol

Synonyms:Derivative;62143-26-4;2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-;7-(Diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-benzopyrone;EINECS 263-433-6;SCHEMBL4601212;DTXSID5069546;7-Diethylamino-3-[5-phenyl-1,3,4-thiadiazol-2-yl]coumarin;2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(5-phenyl- 1,3,4-thiadiazol-2-yl)-;7-(Diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-2H-1-benzopyran-2-one

Chemical Property of 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-

Chemical Property:

• Vapor Pressure: 1.37E-14mmHg at 25°C
• Boiling Point: 605°Cat760mmHg
• Flash Point: 319.7°C
• PSA: 87.47000
• Density: 1.294g/cm³
• LogP: 4.82470
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 377.11979803
• Heavy Atom Count: 27
• Complexity: 560

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NN=C(S3)C4=CC=CC=C4

Technology Process of 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-

There total 4 articles about 2H-1-Benzopyran-2-one, 7-(diethylamino)-3-(5-phenyl-1,3,4-thiadiazol-2-yl)- 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: 41.0%

orthobenzoic acid trimethyl ester (707-07-3) + 7-diethylamino-2-oxo-2H-chromene-3-carbothiohydrazide (321354-98-7) → 7-diethylamino-3-(5-phenyl-[1,3,4]thiadiazol-2-yl)-chromen-2-one (62143-26-4)

Guidance literature:

at 160 ℃; for 2h;

DOI:10.1248/cpb.48.1702

Reference yield:

ethyl 7-diethylaminocoumarin-3-carboxylate (28705-46-6) → 7-diethylamino-3-(5-phenyl-[1,3,4]thiadiazol-2-yl)-chromen-2-one (62143-26-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 50 percent / hydrazine monohydrate / ethanol / 0.2 h / 20 °C

2: 18 percent / Lawesson's reagent / dioxane / 23 h / Heating

3: 41 percent / 2 h / 160 °C

With Lawessons reagent; hydrazine hydrate; In 1,4-dioxane; ethanol;

DOI:10.1248/cpb.48.1702

Reference yield:

7-diethylaminocoumarin-3-carboxylic acid, hydrazide (100343-98-4) → 7-diethylamino-3-(5-phenyl-[1,3,4]thiadiazol-2-yl)-chromen-2-one (62143-26-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 18 percent / Lawesson's reagent / dioxane / 23 h / Heating

2: 41 percent / 2 h / 160 °C

With Lawessons reagent; In 1,4-dioxane;

DOI:10.1248/cpb.48.1702

upstream raw materials:

orthobenzoic acid trimethyl ester

7-diethylamino-2-oxo-2H-chromene-3-carbothiohydrazide

ethyl 7-diethylaminocoumarin-3-carboxylate

7-diethylaminocoumarin-3-carboxylic acid, hydrazide

Refernces