5,6-Dihydro-5-imino-2-phenyl-7H-1,3,4-thiadiazolo(3,2-a)pyrimidin-7-one

Base Information

• Chemical Name: 5,6-Dihydro-5-imino-2-phenyl-7H-1,3,4-thiadiazolo(3,2-a)pyrimidin-7-one
• CAS No.: 116776-45-5
• Molecular Formula: C11H8 N4 O S
• Molecular Weight: 244.277
• DSSTox Substance ID: DTXSID80922155
• Nikkaji Number: J394.666E
• Wikidata: Q82895493

Synonyms:BRN 4319232;116776-45-5;5,6-Dihydro-5-imino-2-phenyl-7H-1,3,4-thiadiazolo(3,2-a)pyrimidin-7-one;7H-1,3,4-Thiadiazolo(3,2-a)pyrimidin-7-one, 5,6-dihydro-5-imino-2-phenyl-;DTXSID80922155;LS-150349;5-Imino-2-phenyl-6H-1,3,4-thiadiazolo[3,2-a]pyrimidin-7(5H)-one;5-Imino-2-phenyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Chemical Property of 5,6-Dihydro-5-imino-2-phenyl-7H-1,3,4-thiadiazolo(3,2-a)pyrimidin-7-one

Chemical Property:

• Vapor Pressure: 1.68E-05mmHg at 25°C
• Boiling Point: 364.4°Cat760mmHg
• Flash Point: 174.2°C
• Density: 1.59g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 244.04188206
• Heavy Atom Count: 17
• Complexity: 437

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(=N)N2C(=NC1=O)SC(=N2)C3=CC=CC=C3

Technology Process of 5,6-Dihydro-5-imino-2-phenyl-7H-1,3,4-thiadiazolo(3,2-a)pyrimidin-7-one

There total 1 articles about 5,6-Dihydro-5-imino-2-phenyl-7H-1,3,4-thiadiazolo(3,2-a)pyrimidin-7-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: 97.0%

2-amino-5-phenyl-1,3,4-thiadiazole (2002-03-1) + ethyl 2-cyanoacetate (105-56-6) → 0005-08-KK (116776-45-5)

Guidance literature:

With sodium ethanolate; for 8h; Reflux;

DOI:10.1038/ja.2013.69

Reference yield: 74.0%

0005-08-KK (116776-45-5) → 7-Amino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Guidance literature:

With formic acid; for 10h; Heating;

DOI:10.1002/jhet.5570330459

Reference yield: 46.0%

0005-08-KK (116776-45-5) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 5-Isocyano-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (134224-46-7)

Guidance literature:

With trichlorophosphate; at 70 ℃; for 5h;

upstream raw materials:

2-amino-5-phenyl-1,3,4-thiadiazole

ethyl 2-cyanoacetate

Downstream raw materials:

5-Isocyano-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

N,N-Dimethyl-N'-(7-oxo-2-phenyl-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-yl)-formamidine; hydrochloride

0019-25-KK

0023-37-KK

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