3-Phenyl-5-piperazino-1,2,4-thiadiazole

Base Information

• Chemical Name: 3-Phenyl-5-piperazino-1,2,4-thiadiazole
• CAS No.: 306935-14-8
• Molecular Formula: C12H14N4S
• Molecular Weight: 246.336
• Hs Code.: 2934999090
• European Community (EC) Number: 640-795-7
• DSSTox Substance ID: DTXSID30380640
• Nikkaji Number: J3.072.449F
• Wikidata: Q27460916
• ChEMBL ID: CHEMBL3596389
• Mol file: 306935-14-8.mol

Synonyms:3-Phenyl-5-piperazino-1,2,4-thiadiazole;306935-14-8;1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazine;3-phenyl-5-(piperazin-1-yl)-1,2,4-thiadiazole;3-phenyl-5-piperazin-1-yl-1,2,4-thiadiazole;1-(3-Phenyl-[1,2,4]thiadiazol-5-yl)-piperazine;Piperazine, 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-;MFCD00115115;Maybridge1_003948;Oprea1_473237;SCHEMBL532234;CHEMBL3596389;HMS552L10;DTXSID30380640;UMFMHSLRNJBGKO-UHFFFAOYSA-N;BBL101822;CCG-51935;STL555619;AKOS007930846;AS-5522;SDCCGMLS-0066110.P001;FT-0616335;EN300-265730;1-(3-phenyl-1,2,4-thiadiazol-5-yl)-piperazine;J-513048;SR-01000641203-1;3-phenyl-5-piperazino-1,2,4-thiadiazole, AldrichCPR;N-(4-NITROBENZOYL)-L-GLUTAMICACIDDIETHYLESTER;Q27460916;F9995-2414;Z1741973488

Chemical Property of 3-Phenyl-5-piperazino-1,2,4-thiadiazole

Chemical Property:

• Vapor Pressure: 3.99E-07mmHg at 25°C
• Melting Point: 91-93°C
• Refractive Index: 1.609
• Boiling Point: 415.9°C at 760 mmHg
• PKA: 8.27±0.10(Predicted)
• Flash Point: 205.3°C
• PSA: 69.29000
• Density: 1.238 g/cm³
• LogP: 2.00850
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 246.09391764
• Heavy Atom Count: 17
• Complexity: 239

Purity/Quality:

98%min ^*data from raw suppliers

1-(3-Phenyl-1,2,4-thiadiazol-5-yl)piperazine97% 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,T
• Statements: 36/37/38-25
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C2=NC(=NS2)C3=CC=CC=C3

Technology Process of 3-Phenyl-5-piperazino-1,2,4-thiadiazole

There total 5 articles about 3-Phenyl-5-piperazino-1,2,4-thiadiazole 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%

tert-butyl 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate (887623-99-6) → 1-(3-phenyl-[1,2,4]thiadiazol-5-yl)piperazine (306935-14-8)

Guidance literature:

With hydrogenchloride; water; In ethyl acetate; at 20 ℃;

DOI:10.1016/j.bmc.2012.11.006

Reference yield: 50.0%

piperazine (110-85-0) + benzamidine monohydrochloride (1670-14-0) + chlorothio-trichloro-methane (594-42-3) → 1-(3-phenyl-[1,2,4]thiadiazol-5-yl)piperazine (306935-14-8)

Guidance literature:

benzamidine monohydrochloride; chlorothio-trichloro-methane; With sodium hydroxide; In dichloromethane; water; at 0 ℃; for 0.5h;

piperazine; at 20 ℃; for 18h;

DOI:10.1016/j.bmcl.2008.07.081

Reference yield:

piperazine (110-85-0) + benzamidine monohydrochloride (1670-14-0) → 1-(3-phenyl-[1,2,4]thiadiazol-5-yl)piperazine (306935-14-8)

Guidance literature:

trichloromethyl mercaptan; benzamidine monohydrochloride; With sodium hydroxide; In dichloromethane; water; at 0 ℃; for 0.5h;

piperazine; In dichloromethane;

upstream raw materials:

piperazine

benzamidine monohydrochloride

chlorothio-trichloro-methane

5-chloro-3-phenyl-[1,2,4]thiadiazole

Downstream raw materials:

9-{4-[4-(3-phenyl-[1,2,4]thiadiazol-5-yl)-piperazin-1-yl]-butyl}-9H-fluorene-9-carboxylic acid-(2,2,2-trifluoroethyl)-amide

(5S)-2,2-dimethyl-5-((1S)-3-methyl-1-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-piperazinyl]carbonyl}butyl)-1,3-dioxolan-4-one

tert-butyl (2S,4S)-4-{[4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-piperazinyl]carbonyl}-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate

C₂₀H₁₈F₃N₅O₂S