5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine

Base Information

• Chemical Name: 5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine
• CAS No.: 39181-43-6
• Molecular Formula: C9H8 Cl N3 S
• Molecular Weight: 225.702
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00351524
• Wikidata: Q82128000
• ChEMBL ID: CHEMBL1566172
• Mol file: 39181-43-6.mol

Synonyms:5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-amine;39181-43-6;5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine;5-(4-chlorobenzyl)[1,3,4]thiadiazol-2-ylamine;5-(4-Chloro-benzyl)-[1,3,4]thiadiazol-2-ylamine;MFCD00090499;2-amino-5-(4-chlorobenzyl)-1,3,4-thiadiazole;Cambridge id 5654564;Oprea1_777423;Oprea1_834979;MLS000061668;SCHEMBL3027076;CHEMBL1566172;DTXSID00351524;HMS2291K03;CCG-15877;STK114721;AKOS000274124;SDCCGMLS-0009581.P002;LS-03064;SMR000070001;CS-0309086;FT-0676625;EN300-155992;AB00091951-01;A873701;SR-01000414489;[1,3,4]Thiadiazole, 2-amino-5-(4-chlorobenzyl)-;SR-01000414489-1;BRD-K37397401-001-07-2;Z274630038;2-amino-5-(4-chlorobenzyl)-1,3,4-thiadiazole, AldrichCPR

Chemical Property of 5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine

Chemical Property:

• Vapor Pressure: 4.75E-07mmHg at 25°C
• Melting Point: 181-182 °C(Solv: ethanol (64-17-5))
• Refractive Index: 1.668
• Boiling Point: 413.6°C at 760 mmHg
• PKA: 3.27±0.10(Predicted)
• Flash Point: 203.9°C
• PSA: 80.04000
• Density: 1.419g/cm³
• LogP: 2.94570
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 225.0127461
• Heavy Atom Count: 14
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC2=NN=C(S2)N)Cl

Technology Process of 5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine

There total 3 articles about 5-(4-Chlorobenzyl)-1,3,4-thiadiazol-2-amine 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: 79.0%

2-[(4-chlorophenyl)acetyl]hydrazinecarbothioamide (39202-97-6) → 5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine (39181-43-6)

Guidance literature:

2-[(4-chlorophenyl)acetyl]hydrazinecarbothioamide; With phosphorus tribromide; at 60 ℃; for 16h;

With ammonia; In water; pH=9;

Reference yield: 68.0%

→ 5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine (39181-43-6)

Guidance literature:

With trichlorophosphate; for 0.75h; Reflux;

Reference yield: 65.0%

4-chlorophenylacetic Acid (1878-66-6) + thiosemicarbazide (79-19-6) → 5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-amine (39181-43-6)

Guidance literature:

With sulfuric acid; at 75 ℃; for 6h;

DOI:10.14233/ajchem.2020.22830

upstream raw materials:

2-[(4-chlorophenyl)acetyl]hydrazinecarbothioamide

4-chlorophenylacetic Acid

thiosemicarbazide

Downstream raw materials:

2-(4-chlorobenzyl)-6-(4'-fluorophenyl)-imidazo[2,1-b][1,3,4]thiadiazole