Nicoboxil

Base Information

• Chemical Name: Nicoboxil
• CAS No.: 13912-80-6
• Molecular Formula: C12H17NO3
• Molecular Weight: 223.272
• Hs Code.: 2933399090
• European Community (EC) Number: 237-684-7
• UNII: GSD5B9US0W
• DSSTox Substance ID: DTXSID4057635
• Nikkaji Number: J8.458A
• Wikidata: Q27114872
• NCI Thesaurus Code: C84007
• Metabolomics Workbench ID: 67640
• ChEMBL ID: CHEMBL2105161
• Mol file: 13912-80-6.mol

Synonyms:2-butoxyethyl nicotinate;beta-butoxyethyl nicotinate;nicoboxil

Chemical Property of Nicoboxil

Chemical Property:

• Vapor Pressure: 0.00248mmHg at 25°C
• Refractive Index: 1.494
• Boiling Point: 287.4 °C at 760 mmHg
• PKA: 3.10±0.10(Predicted)
• Flash Point: 127.6 °C
• PSA: 48.42000
• Density: 1.066g/cm³
• LogP: 2.05510
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 223.12084340
• Heavy Atom Count: 16
• Complexity: 197

Purity/Quality:

98%Min ^*data from raw suppliers

NICOBOXIL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOCCOC(=O)C1=CN=CC=C1
• Recent ClinicalTrials: Efficacy and Safety of Finalgon? Cream Multiple Doses in Acute Low Back Pain
• Recent EU Clinical Trials: A multi-centre, double-blind, randomised, parallel group study to assess the efficacy and safety of multiple doses of topically applied hyperemisation-inducing ointment (2 cm ointment line per application; up to 3 times daily for up to 4 days) containing 2.5% Nicoboxil/0.4% Nonivamide versus 2.5% Nicoboxil, 0.4% Nonivamide and placebo in patients 18 to 65 years of age with acute low back pain
• Uses: Nicoboxil is a medication used in the treatment of acute non-specific low back pains.

Technology Process of Nicoboxil

There total 1 articles about Nicoboxil 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:

nicotinic acid (59-67-6) + 2-Butoxyethanol (111-76-2,9004-77-7) → Butoxyethyl nicotinate (13912-80-6)

Guidance literature:

With sulfuric acid; benzene;

Reference yield: 62.0%

Butoxyethyl nicotinate (13912-80-6) + trifluoromethylsulfonic anhydride (358-23-6) + 5-(diphenylphosphaneyl)-2-(trifluoromethyl)pyridine (2408844-78-8) → (3-((2-butoxyethoxy)carbonyl)pyridin-4-yl)diphenyl(6-(trifluoromethyl)pyridin-3-yl)phosphonium trifluoromethanesulfonate

Guidance literature:

Butoxyethyl nicotinate; trifluoromethylsulfonic anhydride; 5-(diphenylphosphaneyl)-2-(trifluoromethyl)pyridine; In dichloromethane; at -50 ℃; for 1h; Inert atmosphere;

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; at -78 - 20 ℃; for 0.333333 - 0.5h; Inert atmosphere;

DOI:10.1021/jacs.0c04674

upstream raw materials:

nicotinic acid

2-Butoxyethanol