2-(5-methyl-1H-benzimidazol-2-yl)-3-[3-nitro-4-(1-piperidinyl)phenyl]acrylonitrile

Base Information

• Chemical Name: 2-(5-methyl-1H-benzimidazol-2-yl)-3-[3-nitro-4-(1-piperidinyl)phenyl]acrylonitrile
• CAS No.: 5524-30-1
• Molecular Formula: C4H5 Cl N2 O
• Molecular Weight: 387.4344
• DSSTox Substance ID: DTXSID20416881
• Wikidata: Q82226472
• ChEMBL ID: CHEMBL1538223
• Mol file: 5524-30-1.mol

Synonyms:SMR000140480;MLS000533042;(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile;2-(5-methyl-1H-benzimidazol-2-yl)-3-[3-nitro-4-(1-piperidinyl)phenyl]acrylonitrile;AC1NSUZB;CHEMBL1538223;BDBM33459;cid_5340140;DTXSID20416881;HMS2485A23;CCG-9789;AKOS024354014;BIM-0022617.P001;(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidino-phenyl)acrylonitrile;(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-yl-phenyl)prop-2-enenitrile;(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-[3-nitro-4-(1-piperidinyl)phenyl]-2-propenenitrile

Chemical Property of 2-(5-methyl-1H-benzimidazol-2-yl)-3-[3-nitro-4-(1-piperidinyl)phenyl]acrylonitrile

Chemical Property:

• Vapor Pressure: 8.53E-17mmHg at 25°C
• Boiling Point: 650.3°Cat760mmHg
• Flash Point: 347.1°C
• Density: 1.327g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 387.16952493
• Heavy Atom Count: 29
• Complexity: 674

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-])C#N
• Isomeric SMILES: CC1=CC2=C(C=C1)N=C(N2)/C(=C\C3=CC(=C(C=C3)N4CCCCC4)[N+](=O)[O-])/C#N

Technology Process of 2-(5-methyl-1H-benzimidazol-2-yl)-3-[3-nitro-4-(1-piperidinyl)phenyl]acrylonitrile

There total 2 articles about 2-(5-methyl-1H-benzimidazol-2-yl)-3-[3-nitro-4-(1-piperidinyl)phenyl]acrylonitrile 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:

bis(trichloromethyl) carbonate (32315-10-9) + 2-(methylamino)acetonitrile hydrochloride (25808-30-4) → C4H5ClN2O (5524-30-1)

Guidance literature:

bis(trichloromethyl) carbonate; With pyridine; In dichloromethane; at 0 ℃; for 0.333333h;

2-(methylamino)acetonitrile hydrochloride; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1248/cpb.55.328

Reference yield:

→ C4H5ClN2O (5524-30-1)

Guidance literature:

Chlormethylverb., HCN;

Reference yield: 100.0%

2-[(4-hydroxyphenyl)thio]-7-isopropoxy-5,6-dimethoxy-4H-chromen-4-one (144553-76-4) + C4H5ClN2O (5524-30-1) → {{{4-[(7-isopropoxy-5,6-dimethoxy-4-oxo-4H-chromen-2-yl)thio]phenoxy}carbonyl}methylamino}acetonitrile

Guidance literature:

With pyridine; at 50 ℃; for 7h;

DOI:10.1248/cpb.55.328

upstream raw materials:

bis(trichloromethyl) carbonate

2-(methylamino)acetonitrile hydrochloride

Refernces