CID 15133850

Base Information

• Chemical Name: CID 15133850
• CAS No.: 138128-76-4
• Molecular Formula: C9H8N2OS
• Molecular Weight: 192.241
• European Community (EC) Number: 897-635-6
• Mol file: 138128-76-4.mol

Synonyms:138128-76-4;(3-phenyl-1,2,4-thiadiazol-5-yl)methanol;EN300-8300346

Chemical Property of CID 15133850

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 192.03573406
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NSC(=N2)CO

Technology Process of CID 15133850

There total 1 articles about CID 15133850 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: 98.0%

ethyl 3-phenyl-1,2,4-thiadiazole-5-carboxylate (50483-79-9) → 5-(hydroxymethyl)-3-phenyl-1,2,4-thiadiazole (138128-76-4)

Guidance literature:

With lithium tri(t-butoxy)aluminum hydride; In tetrahydrofuran; for 0.5h;

DOI:10.1021/jm00081a006

Reference yield:

5-(hydroxymethyl)-3-phenyl-1,2,4-thiadiazole (138128-76-4) → 5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole (138128-82-2)

Guidance literature:

With phosphorus tribromide; In dichloromethane;

DOI:10.1021/jm00081a006

Reference yield:

5-(hydroxymethyl)-3-phenyl-1,2,4-thiadiazole (138128-76-4) → [4-Oxo-3-(3-phenyl-[1,2,4]thiadiazol-5-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid (138129-12-1)

Guidance literature:

Multi-step reaction with 3 steps

1: PBr₃ / CH₂Cl₂

2: 1.) NaH / 1.) DMF, RT, 30 min, 2.) DMF, RT, 30 min

3: 20percent aq. KOH / tetrahydrofuran / 0.5 h / Ambient temperature

With potassium hydroxide; phosphorus tribromide; sodium hydride; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm00081a006

upstream raw materials:

ethyl 3-phenyl-1,2,4-thiadiazole-5-carboxylate

Downstream raw materials:

5-(bromomethyl)-3-phenyl-1,2,4-thiadiazole

[4-Oxo-3-(3-phenyl-[1,2,4]thiadiazol-5-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid

[4-Oxo-3-(3-phenyl-[1,2,4]thiadiazol-5-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid ethyl ester

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