3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE

Base Information

• Chemical Name: 3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE
• CAS No.: 5096-13-9
• Deprecated CAS: 53165-93-8
• Molecular Formula: C13H13ClN2O
• Molecular Weight: 248.712
• Hs Code.: 2933399090
• European Community (EC) Number: 225-814-5
• NSC Number: 139657,19950
• DSSTox Substance ID: DTXSID90275765
• ChEMBL ID: CHEMBL2237439
• Mol file: 5096-13-9.mol

Synonyms:N-Benzylnicotinamide chloride;3-Aminocarbonyl-1-benzylpyridinium chloride;1-Benzylnicotinamidinium chloride;Pyridinium, 3- (aminocarbonyl)-1-(phenylmethyl)-, chloride;Pyridinium, 1-benzyl-3-carbamoyl-, chloride;1-Benzyl-3-carbamoylpyridinium chloride;

Chemical Property of 3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE

Chemical Property:

• PSA: 46.97000
• Density: 1.351[at 20℃]
• LogP: -1.17440
• Water Solubility.: 489g/L at 20℃
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 248.0716407
• Heavy Atom Count: 17
• Complexity: 236

Purity/Quality:

99.9% ^*data from raw suppliers

3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)N.[Cl-]

Technology Process of 3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE

There total 15 articles about 3-(AMINOCARBONYL)-1-BENZYLPYRIDINIUM CHLORIDE 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: 91.0%

nicotinamide (98-92-0,1255150-40-3) + benzyl chloride (100-44-7) → 1-benzylnicotinamide chloride (5096-13-9)

Guidance literature:

In acetonitrile; for 4h; Reflux;

DOI:10.1016/j.tet.2013.05.105

Reference yield: 90.0%

C13H13N2O(1+)*C4H2N2O4(1-) (73636-25-6) → 5,5-dihydroxy-pyrimidine-2,4,6-trione (3237-50-1) + 1-benzylnicotinamide chloride (5096-13-9)

Guidance literature:

With hydrogenchloride; p-benzoquinone; In ethanol; for 7h; Ambient temperature;

DOI:10.1021/jo01301a023

Reference yield: 28.0%

1-Benzyl-1,4-dihydronicotinamide (952-92-1) + 1,1,1,3,3,3-hexachloro-propan-2-one (116-16-5) → 1,1,1,3,3,3-hexachloro-propan-2-ol (6188-63-2) + 1-benzylnicotinamide chloride (5096-13-9)

Guidance literature:

In dichloromethane; for 51h; Rate constant; Mechanism; Ambient temperature; other 1,4-dihydronicotinamide derivatives, var. solvent, presence and absence of Zn ion;

DOI:10.1246/bcsj.55.2898

upstream raw materials:

nicotinamide

benzyl chloride

3-carbamoyl-1-(2,4-dinitrophenyl)pyridinium chloride

benzylamine

Downstream raw materials:

1-Benzyl-1,4-dihydronicotinamide

N-benzyl nicotinic acid

1,1'-dibenzyl-1,4,1',4'-tetrahydro-[4,4']bipyridinyl-3,3'-dicarboxylic acid diamide

1-benzyl-1,2,5,6-tetrahydronicotinamide

Refernces

• 1、 Wang et al.. "-". . p. 525. Retrieved 1971.
• 2、 Debnath, Suman,England, Jason,Kr?mer, Tobias,Laxmi, Shoba,Quek, Sebastian Y.,Van Gastel, Maurice. "Sterically Stabilized End-On Superoxocopper(II) Complexes and Mechanistic Insights into Their Reactivity with O-H, N-H, and C-H Substrates". supporting information. p. 19731 - 19747. Retrieved 2021/11/30.
• 3、 Oppelt, Kerstin T.,W??, Eva,Stiftinger, Martin,Sch?fberger, Wolfgang,Buchberger, Wolfgang,Kn?r, Günther. "Photocatalytic reduction of artificial and natural nucleotide co-factors with a chlorophyll-like tin-dihydroporphyrin sensitizer". . p. 11910 - 11922. Retrieved 2013/11/19.