Holothin

Base Information

• Chemical Name: Holothin
• CAS No.: 488-03-9
• Molecular Formula: C5H4N2OS2
• Molecular Weight: 172.232
• DSSTox Substance ID: DTXSID90574149
• Nikkaji Number: J147.324G
• Wikidata: Q82463087
• Mol file: 488-03-9.mol

Synonyms:holothin;488-03-9;SCHEMBL16431434;DTXSID90574149;CHEBI:194488;6-Amino[1,2]dithiolo[4,3-b]pyrrol-5(4H)-one

Chemical Property of Holothin

Chemical Property:

• PSA: 115.62000
• LogP: 2.17840
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 171.97650510
• Heavy Atom Count: 10
• Complexity: 269

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C2C(=C(C(=O)N2)N)SS1

Technology Process of Holothin

There total 1 articles about Holothin 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:

N-(5-oxo-4,5-dihydro-[1,2]dithiolo[4,3-b]pyrrol-6-yl)-acetamide (488-04-0) → 6-amino-4H-[1,2]dithiolo[4,3-b]pyrrol-5-one (488-03-9)

Guidance literature:

With hydrogenchloride; thioredoxin-disulfide oxidoreductase; In 1,3-dioxane; at 100 ℃; for 0.166667h; Microwave irradiation; Enzymatic reaction;

DOI:10.1021/bi200321c

Reference yield:

6-amino-4H-[1,2]dithiolo[4,3-b]pyrrol-5-one (488-03-9) → C5H6N2OS2

Guidance literature:

With tris(2-carboxyethyl)phosphine; thioredoxin-disulfide oxidoreductase; pH=6.5; aq. phosphate buffer;

DOI:10.1021/bi200321c

upstream raw materials:

N-(5-oxo-4,5-dihydro-[1,2]dithiolo[4,3-b]pyrrol-6-yl)-acetamide