1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone

Base Information

• Chemical Name: 1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone
• CAS No.: 62236-09-3
• Molecular Formula: C10H11 N3 O S
• Molecular Weight: 221.28
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00385662
• Mol file: 62236-09-3.mol

Synonyms:62236-09-3;1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone;1-(5-amino-2-phenyl-1,3,4-thiadiazol-3(2H)-yl)ethanone;1-(5-amino-2-phenyl-2H-1,3,4-thiadiazol-3-yl)ethanone;1-(5-amino-2-phenyl-[1,3,4]thiadiazol-3-yl)ethanone;DTXSID00385662;FSUOZVHASSEDMX-UHFFFAOYSA-N;HMS1673L07;MFCD00448470;STK370005;AKOS000301510;AKOS016374503;FT-0676652;AB00080401-01;Z56799674;F3096-2615;4-Acetyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-amine;1-(5-amino-2-phenyl-1,3,4-thiadiazol-3(2H)-yl)ethan-1-one;Ethanone, 1-(5-amino-2-phenyl-1,3,4-thiadiazol-3(2H)-yl)-;1-(5-amino-2-phenyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)ethan-1-one

Chemical Property of 1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone

Chemical Property:

• Vapor Pressure: 6.44E-06mmHg at 25°C
• Melting Point: 160-161 °C
• Boiling Point: 378.1°C at 760 mmHg
• PKA: 0.56±0.40(Predicted)
• Flash Point: 182.5°C
• PSA: 83.99000
• Density: 1.38g/cm³
• LogP: 1.58400
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.06228316
• Heavy Atom Count: 15
• Complexity: 286

Purity/Quality:

98%min ^*data from raw suppliers

1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)N1C(SC(=N1)N)C2=CC=CC=C2

Technology Process of 1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone

There total 2 articles about 1-(5-Amino-2-phenyl-[1,3,4]thiadiazol-3-yl)-ethanone 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: 77.0%

2-(Acetamido)-4-acetyl-5-phenyl-Δ2-1,3,4-thiadiazoline (62236-01-5) → 4-Acetyl-2-amino-5-phenyl-Δ2.1,3,4-thiadiazoline (62236-09-3)

Guidance literature:

With hydrazine hydrate; for 3h; Ambient temperature;

DOI:10.1021/jo01296a025

Reference yield:

1-benzylidene thiosemicarbazide (1627-73-2) → 4-Acetyl-2-amino-5-phenyl-Δ2.1,3,4-thiadiazoline (62236-09-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 56 percent / pyridine; acetone / 1.) 0 deg C, 2.) RT, 2 h

2: 77 percent / Hydrazine hydrate (85percent) / 3 h / Ambient temperature

With hydrazine hydrate; In pyridine; acetone;

DOI:10.1021/jo01296a025

Reference yield: 80.0%

[2H3]acetyl chloride (19259-90-6) + 4-Acetyl-2-amino-5-phenyl-Δ2.1,3,4-thiadiazoline (62236-09-3) → 4-Acetyl-2-(deuterioacetamido)-5-phenyl-Δ2-1,3,4-thiadiazoline (72926-08-0)

Guidance literature:

In pyridine; acetone; 1.) 0 deg C, 2.) RT, 1 h;

DOI:10.1021/jo01296a025

upstream raw materials:

2-(Acetamido)-4-acetyl-5-phenyl-Δ²-1,3,4-thiadiazoline

1-benzylidene thiosemicarbazide

Downstream raw materials:

4-Acetyl-5-phenyl-2-(propionamido)-Δ²-1,3,4-thiadiazoline

1-benzylidene-2-(2,4-dinitrophenyl)hydrazone

4-Acetyl-2-(4-dimethylaminophenylazo)-5-phenyl-4,5-dihydro-1,3,4-thiadiazole

4-Acetyl-2-(deuterioacetamido)-5-phenyl-Δ²-1,3,4-thiadiazoline