4-[5-[[2-(Azepan-1-yl)-5-cyano-1-ethyl-4-methyl-6-oxopyridin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

Base Information

• Chemical Name: 4-[5-[[2-(Azepan-1-yl)-5-cyano-1-ethyl-4-methyl-6-oxopyridin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• CAS No.: 7063-95-8
• Molecular Formula: C23H28N4O4S2
• Molecular Weight: 57.0519
• DSSTox Substance ID: DTXSID50414395
• Mol file: 7063-95-8.mol

Synonyms:4-[5-[[2-(azepan-1-yl)-5-cyano-1-ethyl-4-methyl-6-oxopyridin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;7063-95-8;AC1NRD89;DTXSID50414395

Chemical Property of 4-[5-[[2-(Azepan-1-yl)-5-cyano-1-ethyl-4-methyl-6-oxopyridin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

Chemical Property:

• Vapor Pressure: 1.52E-13mmHg at 25°C
• Boiling Point: 549.9°Cat760mmHg
• Flash Point: 286.4°C
• PSA: 164.03000
• Density: 1.4g/cm³
• LogP: 3.49758
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 488.15519773
• Heavy Atom Count: 33
• Complexity: 1010

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=C(C(=C(C1=O)C#N)C)C=C2C(=O)N(C(=S)S2)CCCC(=O)O)N3CCCCCC3

Technology Process of 4-[5-[[2-(Azepan-1-yl)-5-cyano-1-ethyl-4-methyl-6-oxopyridin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

There total 6 articles about 4-[5-[[2-(Azepan-1-yl)-5-cyano-1-ethyl-4-methyl-6-oxopyridin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid 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:

3-Methyl-2-(4-nitrophenyl)-2H-azirine → 4-nitrobenzaldehdye (555-16-8) + acetonitrile-N-oxide (7063-95-8)

Guidance literature:

With oxygen; at -263.15 ℃;

DOI:10.1039/b102384p

Reference yield:

acetohydroxamic acid → methanol (67-56-1) + carbon monoxide (201230-82-2) + acetohydroxamic acid + methyl isocyanate (624-83-9) + acetonitrile-N-oxide (7063-95-8)

Guidance literature:

Irradiation;

DOI:10.1021/acs.jpca.7b09461

Reference yield:

acetonitrile (75-05-8,26809-02-9) → methyl isocyanate (624-83-9) + glycolonitrile (107-16-4) + acetonitrile-N-oxide (7063-95-8) + hydroxyacetonitrile-acetonitrile complex

Guidance literature:

With ozone; at -258.2 ℃; Product distribution; Mechanism; Irradiation; solid Argon matrix;

DOI:10.1021/j100339a015

upstream raw materials:

L-alanin

bromamine T

sodium nitroethane

p-toluenesulfonyl chloride

Downstream raw materials:

3-methyl-4-phenyl-1,2-oxazol-5-amine

C₁₃H₁₄N₂O₃

methyl 3,5-dimethylisoxazole-4-carboxylate

C₁₁H₁₂N₂O

Refernces

• 1、 Inui,Murata. "Photochemical generation of acetonitrile oxide via the C-N bond cleavage of 3-methyl-2-(4-nitrophenyl)-2H-azirine". . p. 1036 - 1037. Retrieved 2007/10/03.
• 2、 Yamuna, B.,Naidu, H. M. K.,Mahadevappa, D. S.. "Kinetics and Mechanism of Oxidation of α-Amino Acids by Bromamine-T in Sulphuric Acid Medium". . p. 589 - 592. Retrieved 2007/10/02.