10-[3-(Dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane

Base Information

• Chemical Name: 10-[3-(Dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane
• CAS No.: 868365-96-2
• Molecular Formula: C₂₃H₃₅N₃O₂S₄
• Molecular Weight: 513.814
• European Community (EC) Number: 635-224-3
• DSSTox Substance ID: DTXSID70585016
• Nikkaji Number: J2.289.842F
• Wikidata: Q82476795
• Mol file: 868365-96-2.mol

Synonyms:10-[3-(Dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane;868365-96-2;SCHEMBL18893648;DTXSID70585016;5-(Dimethylamino)-N-[3-(1,4,7-trithia-10-azacyclododecan-10-yl)propyl]naphthalene-1-sulfonamide

Chemical Property of 10-[3-(Dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane

Chemical Property:

• Vapor Pressure: 6.03E-19mmHg at 25°C
• Refractive Index: 1.609
• Boiling Point: 691°C at 760 mmHg
• Flash Point: 371.7°C
• PSA: 136.93000
• Density: 1.213g/cm³
• LogP: 5.49900
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 513.16121206
• Heavy Atom Count: 32
• Complexity: 617

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCN3CCSCCSCCSCC3

Technology Process of 10-[3-(Dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane

There total 3 articles about 10-[3-(Dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane 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: 46.0%

3-(1,4,7-trithia-10-aza-cyclododec-10-yl)-propylamine (868365-94-0) + 5-(dimethylamino)naphth-1-ylsulfonyl chloride (605-65-2) → 1-(dansylaminopropyl)-1-aza-4,7,10-trithiacyclododecane (868365-96-2)

Guidance literature:

With potassium carbonate; In acetonitrile; at 20 ℃; for 48h;

DOI:10.1039/b506785e

Reference yield:

3-(1,4,7-trithia-10-aza-cyclododec-10-yl)-propionitrile (868365-93-9) → 1-(dansylaminopropyl)-1-aza-4,7,10-trithiacyclododecane (868365-96-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: BH₃*THF / 48 h / Heating

1.2: 87 percent / aq. HCl / 2 h / Heating

2.1: 46 percent / K₂CO₃ / acetonitrile / 48 h / 20 °C

With borane-THF; potassium carbonate; In acetonitrile;

DOI:10.1039/b506785e

Reference yield:

7-aza-1,4,10-trithiacyclododecane (122011-96-5) → 1-(dansylaminopropyl)-1-aza-4,7,10-trithiacyclododecane (868365-96-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 77 percent / H₂O; ethanol / 24 h / Heating

2.1: BH₃*THF / 48 h / Heating

2.2: 87 percent / aq. HCl / 2 h / Heating

3.1: 46 percent / K₂CO₃ / acetonitrile / 48 h / 20 °C

With borane-THF; potassium carbonate; In ethanol; water; acetonitrile;

DOI:10.1039/b506785e

upstream raw materials:

3-(1,4,7-trithia-10-aza-cyclododec-10-yl)-propylamine

5-(dimethylamino)naphth-1-ylsulfonyl chloride

3-(1,4,7-trithia-10-aza-cyclododec-10-yl)-propionitrile

7-aza-1,4,10-trithiacyclododecane