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| Name |
Nicoboxil |
EINECS | 237-684-7 |
| CAS No. | 13912-80-6 | Density | 1.066g/cm3 |
| PSA | 48.42000 | LogP | 2.05510 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C12H17NO3 | Boiling Point | 287.4 °C at 760 mmHg |
| Molecular Weight | 223.272 | Flash Point | 127.6 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| 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; |
Nicoboxil Synthetic route
| Conditions | Yield |
|---|---|
| With sulfuric acid; benzene |
- 13912-80-6
Butoxyethyl nicotinate
- 358-23-6
trifluoromethylsulfonic anhydride
| 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% |
- 13912-80-6
Butoxyethyl nicotinate
- 106-93-4
ethylene 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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