Product Name

  • Name

    Nicoboxil

  • EINECS 237-684-7
  • CAS No. 13912-80-6
  • Density 1.066g/cm3
  • Solubility
  • Melting Point
  • Formula C12H17NO3
  • Boiling Point 287.4 °C at 760 mmHg
  • Molecular Weight 223.272
  • Flash Point 127.6 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 13912-80-6 (Nicoboxil)
  • Hazard Symbols
  • Synonyms Nicotinicacid, 2-butoxyethyl ester (6CI,7CI,8CI);Ethanol, 2-butoxy-, nicotinate (8CI);2-Butoxyethyl nicotinate;Nicoboxil;Nicotinic acid b-butoxyethyl ester;b-Butoxyethyl nicotinate;
  • PSA 48.42000
  • LogP 2.05510

Synthetic route

nicotinic acid
59-67-6

nicotinic acid

2-Butoxyethanol
111-76-2

2-Butoxyethanol

Butoxyethyl nicotinate
13912-80-6

Butoxyethyl nicotinate

Conditions
ConditionsYield
With sulfuric acid; benzene
Butoxyethyl nicotinate
13912-80-6

Butoxyethyl nicotinate

trifluoromethylsulfonic anhydride
358-23-6

trifluoromethylsulfonic anhydride

5-(diphenylphosphaneyl)-2-(trifluoromethyl)pyridine

5-(diphenylphosphaneyl)-2-(trifluoromethyl)pyridine

(3-((2-butoxyethoxy)carbonyl)pyridin-4-yl)diphenyl(6-(trifluoromethyl)pyridin-3-yl)phosphonium trifluoromethanesulfonate

(3-((2-butoxyethoxy)carbonyl)pyridin-4-yl)diphenyl(6-(trifluoromethyl)pyridin-3-yl)phosphonium trifluoromethanesulfonate

Conditions
ConditionsYield
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%
...Expand
Butoxyethyl nicotinate
13912-80-6

Butoxyethyl nicotinate

ethylene dibromide
106-93-4

ethylene dibromide

3,3'-bis-(2-butoxy-ethoxycarbonyl)-1,1'-ethanediyl-bis-pyridinium; dibromide
118927-84-7

3,3'-bis-(2-butoxy-ethoxycarbonyl)-1,1'-ethanediyl-bis-pyridinium; dibromide

Nicoboxil Specification

The Nicoboxil, with CAS registry number 13912-80-6, has the systematic name of 2-butoxyethyl pyridine-3-carboxylate. And its IUPAC name is the same one. Besides this, it is also called 3-pyridinecarboxylic acid, 2-butoxyethyl ester. And the chemical formula of this chemical is C12H17NO3. What's more, its EINECS is 237-684-7.

Physical properties of Nicoboxil: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.57; (6)ACD/BCF (pH 7.4): 21.66; (7)ACD/KOC (pH 5.5): 313.31; (8)ACD/KOC (pH 7.4): 314.54; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 48.42 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 61.02 cm3; (15)Molar Volume: 209.4 cm3; (16)Polarizability: 24.19×10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Enthalpy of Vaporization: 52.66 kJ/mol; (19)Vapour Pressure: 0.00248 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCOCCCC)c1cccnc1
(2)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
(3)InChIKey: IZJRISIINLJVBU-UHFFFAOYAF
(4)Std. InChI: InChI=1S/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
(5)Std. InChIKey: IZJRISIINLJVBU-UHFFFAOYSA-N

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