Dtb-mpica

Base Information

• Chemical Name: Dtb-mpica
• CAS No.: 156135-84-1
• Molecular Formula: C32H26 N4 O2 S2
• Molecular Weight: 562.7
• DSSTox Substance ID: DTXSID50935373
• Nikkaji Number: J599.492F
• Wikidata: Q82911412
• ChEMBL ID: CHEMBL304414
• Mol file: 156135-84-1.mol

Synonyms:2,2-dithiobis(1-methyl-N-phenyl-1H-indole-3-carboxamide);DTB-MPICA

Chemical Property of Dtb-mpica

Chemical Property:

• Boiling Point: 664.0±55.0 °C(Predicted)
• PKA: 12.83±0.70(Predicted)
• PSA: 118.66000
• Density: 1.31±0.1 g/cm3(Predicted)
• LogP: 8.12000
• XLogP3: 6.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 562.14971843
• Heavy Atom Count: 40
• Complexity: 809

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2C(=C1SSC3=C(C4=CC=CC=C4N3C)C(=O)NC5=CC=CC=C5)C(=O)NC6=CC=CC=C6

Technology Process of Dtb-mpica

There total 3 articles about Dtb-mpica 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-phenyl (1-methyl-2-thioxo-3-indolinyl)carboxamide (158719-34-7) → 2,2'-dithiobis(1-methyl-N-phenyl-1H-indole-3-carboxamide) (156135-84-1)

Guidance literature:

With air; In methanol; at 20 ℃; Yield given;

DOI:10.1021/jm00039a016

Reference yield:

N-methyl-2-indolinone (61-70-1) → 2,2'-dithiobis(1-methyl-N-phenyl-1H-indole-3-carboxamide) (156135-84-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 71 percent / Na₂CO₃, P₂S₅ / tetrahydrofuran / Ambient temperature

2: 1.) NaH / 1.) THF, 2.) THF, 1 h

3: air / methanol / 20 °C

With tetraphosphorus decasulfide; air; sodium hydride; sodium carbonate; In tetrahydrofuran; methanol;

DOI:10.1021/jm00039a016

Reference yield:

1-methyl-2-indolinethione (13637-38-2) → 2,2'-dithiobis(1-methyl-N-phenyl-1H-indole-3-carboxamide) (156135-84-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) THF, 2.) THF, 1 h

2: air / methanol / 20 °C

With air; sodium hydride; In methanol;

DOI:10.1021/jm00039a016

upstream raw materials:

N-phenyl (1-methyl-2-thioxo-3-indolinyl)carboxamide

N-methyl-2-indolinone

1-methyl-2-indolinethione