13912-80-6

Basic information

• Product Name: Nicoboxil
• Synonyms: NICOBOXIL;Butoxyethyl;3-Pyridinecarboxylic acid 2-butoxyethyl ester;Butoxyethyl nicotinate;Nicotinic acid 2-butoxyethyl ester;2-butoxyethyl nicotinate;beta-Butoxyethyl nicotinate
• CAS NO: 13912-80-6
• Molecular Formula: C₁₂H₁₇NO₃
• Molecular Weight: 223.27
• EINECS: 237-684-7
• Mol File: 13912-80-6.mol
• Article Data: 0

Chemical Properties

• Boiling Point: 287.4 °C at 760 mmHg
• Flash Point: 127.6 °C
• Appearance: /
• Density: 1.066g/cm³
• Vapor Pressure: 0.00248mmHg at 25°C
• Refractive Index: 1.494
• PKA: 3.10±0.10(Predicted)
• CAS DataBase Reference: Nicoboxil(CAS DataBase Reference)
• NIST Chemistry Reference: Nicoboxil(13912-80-6)
• EPA Substance Registry System: Nicoboxil(13912-80-6)

Safety Data

• Hazardous Substances Data: 13912-80-6(Hazardous Substances Data)

Usage

Uses

Nicoboxil is a medication used in the treatment of acute non-specific low back pains.

InChI:InChI=1/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

Synthetic route

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

Conditions	Yield
With sulfuric acid; benzene

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

Conditions	Yield
Stage #1: Butoxyethyl nicotinate; trifluoromethylsulfonic anhydride; 5-(diphenylphosphaneyl)-2-(trifluoromethyl)pyridine In dichloromethane at -50℃; for 1h; Inert atmosphere; Stage #2: With 1,8-diazabicyclo[5.4.0]undec-7-ene In dichloromethane at -78 - 20℃; for 0.333333 - 0.5h; Inert atmosphere;	62%

Butoxyethyl nicotinate (13912-80-6) + ethylene dibromide (106-93-4) → 3,3'-bis-(2-butoxy-ethoxycarbonyl)-1,1'-ethanediyl-bis-pyridinium; dibromide (118927-84-7)

Upstream product

• 59-67-6 nicotinic acid 
• 111-76-2 2-Butoxyethanol