Inositol niacinate

Base Information

• Chemical Name: Inositol niacinate
• CAS No.: 6556-11-2
• Deprecated CAS: 14154-33-7,2090-94-0
• Molecular Formula: C42H30N6O12
• Molecular Weight: 810.733
• Hs Code.: 2933990090
• European Community (EC) Number: 229-485-9
• NSC Number: 81283,49506
• UNII: A99MK953KZ
• DSSTox Substance ID: DTXSID2023147,DTXSID10859980
• Nikkaji Number: J3.420G
• Wikipedia: Inositol_nicotinate
• Wikidata: Q6036641
• NCI Thesaurus Code: C75996
• RXCUI: 27604
• Metabolomics Workbench ID: 54436
• ChEMBL ID: CHEMBL1094982
• Mol file: 6556-11-2.mol

Synonyms:H?movannad;Hexanicit;Hexopal;inositol hexanicotinate;Inositol Niacinate;inositol nicotinate;inositolniacinate;meso-inositol hexanicotinate;Nicolip;Palohex;Phorilingual;Tolanate

Chemical Property of Inositol niacinate

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 6.9E-33mmHg at 25°C
• Melting Point: 254-256 °C(lit.)
• Refractive Index: 1.674
• Boiling Point: 897 °C at 760 mmHg
• PKA: 3.92±0.10(Predicted)
• Flash Point: 496.3 °C
• PSA: 235.14000
• Density: 1.5 g/cm³
• LogP: 3.72360
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Aqueous Acid (Slightly, Heated), DMSO (Slightly, Heated, Sonicated)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 18
• Exact Mass: 810.19217041
• Heavy Atom Count: 60
• Complexity: 1210

Purity/Quality:

99% ^*data from raw suppliers

Inositol nicotinate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)C(=O)OC2C(C(C(C(C2OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4)OC(=O)C5=CN=CC=C5)OC(=O)C6=CN=CC=C6)OC(=O)C7=CN=CC=C7
• Uses: myo-Inositol Hexanicotinate is an nicotinate conjugate of myo-inositol, an structural basis for a number of secondary messengers. benzidine substitute
• Therapeutic Function: Vasodilator
• Clinical Use: Peripheral vascular disease Hyperlipidaemia
• Drug interactions: Potentially hazardous interactions with other drugs Statins: increased risk of myopathy.

Technology Process of Inositol niacinate

There total 5 articles about Inositol 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: 82.0%

→ inositol hexanicotinate (6556-11-2)

Guidance literature:

Reference yield:

nicotinic acid (59-67-6) + D-myo-inositol (87-89-8) → inositol hexanicotinate (6556-11-2)

Guidance literature:

nicotinic acid; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 1h;

D-myo-inositol; In tetrahydrofuran; at 66 ℃; for 24h;

Reference yield:

D-myo-inositol (87-89-8) + pyridine-3-carbonyl chloride hydrochloride (20260-53-1) → inositol hexanicotinate (6556-11-2)

Guidance literature:

Anschliessendes Erhitzen auf 100grad;

DOI:10.1021/ja01203a501

upstream raw materials:

D-myo-inositol

pyridine-3-carbonyl chloride hydrochloride

3-pyridinecarbonyl chloride

nicotinic acid

Downstream raw materials:

nicotinic acid

Refernces

• 1、 Gracheva, I. N.,Orekhova, E. M.,Klyashchitskii, B. A.,Kopelevich, V. M.,Tishkin, V. S.,et al.. "SYNTHESIS OF COMPLEX ESTERS OF MYOINOSITOL AND ANALYSIS OF THEIR ANTIISCHEMIC ACTIVITY". . p. 562 - 565. Retrieved 2007/10/02.