Xanthinol niacinate

Base Information

• Chemical Name: Xanthinol niacinate
• CAS No.: 437-74-1
• Molecular Formula: C13H21N5O4•C6H5NO2
• Molecular Weight: 434.452
• Hs Code.: 2933990090
• European Community (EC) Number: 207-115-7
• NSC Number: 113217
• UNII: 8G60H12X2D
• DSSTox Substance ID: DTXSID0023743
• Wikipedia: Xantinol_nicotinate
• Wikidata: Q5814478
• NCI Thesaurus Code: C152928
• ChEMBL ID: CHEMBL1560089
• Mol file: 437-74-1.mol

Synonyms:Complamin;Complamine;Komplamin;Niacinate, Xanthinol;Nicotinate, Xanthinol;Nicotinate, Xantinol;Sadamin;Sadamine;Teonicol;Xanthinol Niacinate;Xanthinol Nicotinate;Xantinol Nicotinate;Xantinol-nicotinat-ratiopharm;Xavin

Chemical Property of Xanthinol niacinate

Chemical Property:

• Appearance/Colour: White crystal or white crystal powder
• Vapor Pressure: 9.89E-15mmHg at 25°C
• Melting Point: 180-184oC
• Boiling Point: 589.3 °C at 760 mmHg
• Flash Point: 310.2 °C
• PSA: 155.71000
• LogP: -1.50150
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Water (Slightly)
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 434.19138257
• Heavy Atom Count: 31
• Complexity: 548

Purity/Quality:

99% ^*data from raw suppliers

XanthinolNicotinate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O
• Uses: Xanthinol Nicotinate is a therapeutic agent that acts as a vasodilator.
• Therapeutic Function: Vasodilator

Technology Process of Xanthinol niacinate

There total 4 articles about Xanthinol niacinate 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: 75.0%

7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (2530-97-4) + nicotinic acid (59-67-6) → xanthinol nicotinate (437-74-1)

Guidance literature:

In isopropyl alcohol; at 20 ℃; for 24h;

DOI:10.1016/j.bioorg.2020.104448

Reference yield:

theophylline (58-55-9,75448-53-2) → xanthinol nicotinate (437-74-1)

Guidance literature:

Multi-step reaction with 3 steps

1: potassium carbonate / N,N-dimethyl-formamide / 48 h / 75 °C

2: isopropyl alcohol / 1.5 h / Reflux

3: isopropyl alcohol / 24 h / 20 °C

With potassium carbonate; In N,N-dimethyl-formamide; isopropyl alcohol;

DOI:10.1016/j.bioorg.2020.104448

Reference yield:

1,3-dimethyl-7-(oxiran-2-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione (23146-07-8) → xanthinol nicotinate (437-74-1)

Guidance literature:

Multi-step reaction with 2 steps

1: isopropyl alcohol / 1.5 h / Reflux

2: isopropyl alcohol / 24 h / 20 °C

In isopropyl alcohol;

DOI:10.1016/j.bioorg.2020.104448

upstream raw materials:

7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

nicotinic acid

theophylline

1,3-dimethyl-7-(oxiran-2-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione

Refernces