Niceritrol

Base Information

• Chemical Name: Niceritrol
• CAS No.: 5868-05-3
• Molecular Formula: C29H24 N4 O8
• Molecular Weight: 556.532
• European Community (EC) Number: 227-519-7
• UNII: F54EHJ34MV
• DSSTox Substance ID: DTXSID1023364
• Nikkaji Number: J3.417G
• Wikipedia: Niceritrol
• Wikidata: Q824174
• NCI Thesaurus Code: C75257
• Metabolomics Workbench ID: 154250
• ChEMBL ID: CHEMBL1697762
• Mol file: 5868-05-3.mol

Synonyms:Niceritrol;Niceritrol Tetrahydrochloride;Pentaerythritol Tetranicotinate;Pentaerythritoltetranicotinate;Perycit;Tetrahydrochloride, Niceritrol;Tetranicotinate, Pentaerythritol

Chemical Property of Niceritrol

Chemical Property:

• Vapor Pressure: 3.58E-22mmHg at 25°C
• Melting Point: reported as 160-162° and as 163-164°
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 746.7°Cat760mmHg
• Flash Point: 405.4°C
• PSA: 156.76000
• Density: 1.347g/cm³
• LogP: 2.98080
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 16
• Exact Mass: 556.15941374
• Heavy Atom Count: 41
• Complexity: 745

Purity/Quality:

99% ^*data from raw suppliers

Niceritrol >98.0%(HPLC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)C(=O)OCC(COC(=O)C2=CN=CC=C2)(COC(=O)C3=CN=CC=C3)COC(=O)C4=CN=CC=C4

Technology Process of Niceritrol

There total 2 articles about Niceritrol 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: 97.0%

Pentaerythritol (115-77-5) + pyridine-3-carbonyl chloride hydrochloride (20260-53-1) → niceritrol (5868-05-3)

Guidance literature:

In pyridine; for 5h; Heating;

DOI:10.1039/b301351k

Reference yield:

→ niceritrol (5868-05-3)

Guidance literature:

Nicotinoylchlorid, Pentaerythrit;

upstream raw materials:

Pentaerythritol

pyridine-3-carbonyl chloride hydrochloride

Refernces