Halicin

Base Information

• Chemical Name: Halicin
• CAS No.: 40045-50-9
• Molecular Formula: C5H3N5O2S3
• Molecular Weight: 261
• Hs Code.: 2934100090
• European Community (EC) Number: 878-351-1
• UNII: Y4KQC5P9B2
• ChEMBL ID: CHEMBL510038
• DSSTox Substance ID: DTXSID70474254
• Metabolomics Workbench ID: 155575
• Nikkaji Number: J3.325.186F
• Wikidata: Q82304130
• Wikipedia: Halicin
• Mol file: 40045-50-9.mol

Synonyms:1,3,4-Thiadiazol-2-amine, 5-((5-nitro-2-thiazolyl)thio)-;5-((5-Nitro-1,3-thiazol-2-yl)sulfanyl)-1,3,4-thiadiazol-2-amine;halicin;SU 3327

Chemical Property of Halicin

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 160 °C(dec.)
• Boiling Point: 549.841°C at 760 mmHg
• PKA: 0.65±0.10(Predicted)
• Flash Point: 286.334°C
• PSA: 193.02000
• Density: 1.888g/cm³
• LogP: 2.08950
• Storage Temp.: Store at RT
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 260.94488788
• Heavy Atom Count: 15
• Complexity: 251

Purity/Quality:

99% ^*data from raw suppliers

SU 3327 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(SC(=N1)SC2=NN=C(S2)N)[N+](=O)[O-]
• Uses: SU 3327 is a JNK inhibitor.

Technology Process of Halicin

There total 2 articles about Halicin 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: 90.0%

2-bromo-5-nitro-1,3-thiazole (3034-48-8) + 2-Amino-5-mercapto-1,3,4-thiadiazole (2349-67-9) → (amino-5 thiadiazol-1,3,4-yl-2) thio-2 nitro-5 thiazole (40045-50-9)

Guidance literature:

With potassium hydroxide; In ethanol; at 20 ℃; for 1h;

Reference yield:

→ (amino-5 thiadiazol-1,3,4-yl-2) thio-2 nitro-5 thiazole (40045-50-9)

Guidance literature:

Reference yield: 75.0%

(amino-5 thiadiazol-1,3,4-yl-2) thio-2 nitro-5 thiazole (40045-50-9) + 4-Fluorobenzoic acid (456-22-4) → 4-fluoro-N-(5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-yl)benzamide (1064665-02-6)

Guidance literature:

With benzotriazol-1-ol; 1,2-dichloro-ethane; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 50 ℃; for 16h;

DOI:10.1021/jm801503n

upstream raw materials:

2-bromo-5-nitro-1,3-thiazole

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

Downstream raw materials:

4-fluoro-N-(5-(5-nitrothiazol-2-ylthio)-1,3,4-thiadiazol-2-yl)benzamide

Refernces

• 1、 -. "Application of thio-thiadiazole containing nitrothiazole compound in prevention and treatment of agricultural plant diseases". Paragraph 0011-0016. . Retrieved 2021/01/28.
• 2、 -. "Pharmaceutical compositions and methods for modulating signal transduction". . . Retrieved 2008/06/13.