CID 11351968

Base Information

• Chemical Name: CID 11351968
• CAS No.: 861393-28-4
• Molecular Formula: C26H30N6O3
• Molecular Weight: 474.563
• European Community (EC) Number: 684-996-8
• DSSTox Substance ID: DTXSID601339571
• Mol file: 861393-28-4.mol

Synonyms:(N-(1-(((cyanoimino)(5-quinolinylamino) methyl) amino)-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide);A-740003;A740003

Chemical Property of CID 11351968

Chemical Property:

• Melting Point: 128-129 °C
• PKA: 14.09±0.46(Predicted)
• PSA: 120.66000
• Density: 1.19g/cm³
• LogP: 4.67648
• Storage Temp.: Store at +4°C
• Solubility.: DMSO: soluble10mg/mL, clear (warmed)
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 474.23793884
• Heavy Atom Count: 35
• Complexity: 773

Purity/Quality:

98%,99%, ^*data from raw suppliers

A 740003 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3
• Isomeric SMILES: CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)/N=C(\NC#N)/NC2=CC=CC3=C2C=CC=N3
• Uses: A 740003 is a potent, selective and competitive P2X7 receptor antagonist.

Technology Process of CID 11351968

There total 2 articles about CID 11351968 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-(1-(1H-benzo[d][1,2,3]triazol-1-yl)-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide (861393-66-0) + N′′-cyano-N-5-quinolinylguanidine (861393-75-1) → N-[1-({(cyanoimino)[(5-quinolinyl)amino]methyl}amino)-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (861393-28-4)

Guidance literature:

With caesium carbonate; In acetonitrile; at 23 ℃; for 10h;

DOI:10.1021/jm8015848

Reference yield:

→ N-[1-({(cyanoimino)[(5-quinolinyl)amino]methyl}amino)-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (861393-28-4)

Guidance literature:

upstream raw materials:

N-(1-(1H-benzo[d][1,2,3]triazol-1-yl)-2,2-dimethylpropyl)-2-(3,4-dimethoxyphenyl)acetamide

N′′-cyano-N-5-quinolinylguanidine

Refernces

• 1、 -. "P2X7 antagonists for treating neuropathic pain". Page/Page column 19. . Retrieved 2008/06/13.