2-Amino-5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazole

Base Information

• Chemical Name: 2-Amino-5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazole
• CAS No.: 72836-33-0
• Molecular Formula: C9H8ClN3S2
• Molecular Weight: 257.768
• Hs Code.: 2934999090
• NSC Number: 523933
• DSSTox Substance ID: DTXSID60326096
• Nikkaji Number: J1.524.513A
• Wikidata: Q27209861
• ChEMBL ID: CHEMBL171279
• Mol file: 72836-33-0.mol

Synonyms:72836-33-0;2-Amino-5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazole;Regacin;5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine;5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine;5-((4-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-amine;5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazol-2-amine;2-amino-5-(4-chlorobenzylthio)-1,3,4-thiadiazole;5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine;NSC523933;5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine;Oprea1_370904;Oprea1_807956;MLS000526766;CHEMBL171279;SCHEMBL8779333;5-(4-Chloro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine;DTXSID60326096;CHEBI:121325;5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazole-2-ylamine;HMS2168O23;HMS3314M21;CCG-20461;MFCD00114062;STK506791;AKOS000115460;NSC 523933;NSC-523933;SMR000117240;LS-192825;CS-0218918;EN300-02456;AI-204/31687046;SR-01000494644;12W-0966;SR-01000494644-1;SR-01000494644-2;5-[(4-Chlorobenzyl)thio]-1,3,4-thiadiazole-2-amine;Q27209861;Z18452640;5-[(4-chlorophenyl)methylthio]-1,3,4-thiadiazol-2-amine

Chemical Property of 2-Amino-5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazole

Chemical Property:

• Vapor Pressure: 4.52E-08mmHg at 25°C
• Melting Point: 168-169 °C(Solv: ethyl acetate (141-78-6))
• Boiling Point: 443.8°Cat760mmHg
• PKA: 2.41±0.10(Predicted)
• Flash Point: 222.2°C
• PSA: 105.34000
• Density: 1.5g/cm³
• LogP: 3.64720
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 256.9848173
• Heavy Atom Count: 15
• Complexity: 200

Purity/Quality:

99% ^*data from raw suppliers

5-[(4-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-ylamine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC2=NN=C(S2)N)Cl

Technology Process of 2-Amino-5-[(4-chlorobenzyl)thio]-1,3,4-thiadiazole

There total 5 articles about 2-Amino-5-[(4-chlorobenzyl)thio]-1,3,4-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: 93.0%

1-Chloro-4-(chloromethyl)benzene (104-83-6) + 2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → 2-(4-chlorobenzylthio)-7-methyl-5H-1,3,4-thiadiazolo[3,2-a]pyrimidin-5-one (112589-14-7) + 2-amino-5-((4-chlorobenzyl)mercapto)-1,3,4-thiadiazole (72836-33-0)

Guidance literature:

With sodium hydroxide; In ethanol; water;

Reference yield: 80.0%

1-Chloro-4-(chloromethyl)benzene (104-83-6) + 2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → 2-amino-5-((4-chlorobenzyl)mercapto)-1,3,4-thiadiazole (72836-33-0)

Guidance literature:

2-Amino-5-mercapto-1,3,4-thiadiazole; With potassium tert-butylate; In tetrahydrofuran; Sonication;

1-Chloro-4-(chloromethyl)benzene; In tetrahydrofuran; at 20 ℃; for 0.333333h; Reagent/catalyst; Sonication;

DOI:10.1007/s13738-018-1567-9

Reference yield: 59.0%

4-chlorobenzyl bromide (622-95-7) + 2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → 2-amino-5-((4-chlorobenzyl)mercapto)-1,3,4-thiadiazole (72836-33-0)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 17h;

upstream raw materials:

1-Chloro-4-(chloromethyl)benzene

2-Amino-5-mercapto-1,3,4-thiadiazole

4-chlorobenzyl bromide

Downstream raw materials:

C₃₁H₃₆ClN₃OS₃

N-deacetyl-N-({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}carbamoyl propionyl) N-methyl colchiceinamide

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