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CAS No.: | 79874-76-3 |
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Name: | Delmopinol |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C16H33NO2 |
Molecular Weight: | 271.444 |
Synonyms: | 2-[3-(4-Propylheptyl)morpholin-4-yl]ethanol;Decapinol;(±)-3-(4-Propylheptyl)-4-morpholineethanol;M 1650;(RS)-2-(3-(4-Propylheptyl)morpholino)ethanol;Decapinolum; |
Density: | 0.924 g/cm3 |
Boiling Point: | 374.576 °C at 760 mmHg |
Flash Point: | 180.338 °C |
PSA: | 32.70000 |
LogP: | 3.00410 |
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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Stage #1: methanesulfonic acid 1-[2-(2,2-dimethyl-oxazolidin-3-yl)-ethoxymethyl]-5-propyl-octyl ester With water at 95℃; for 17h; Stage #2: With sulfuric acid; water In toluene pH=1; Stage #3: With sodium hydroxide; water at 60℃; for 0.166667h; pH=14; Product distribution / selectivity; | 89% |
3-(4-propyl-heptyl)morpholine
2-chloro-ethanol
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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Stage #1: 3-(4-propyl-heptyl)morpholine; 2-chloro-ethanol With potassium iodide In ethanol for 5h; Reflux; Stage #2: With potassium hydroxide In ethanol for 11h; Reflux; | 70.7% |
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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With water at 95℃; for 17h; Product distribution / selectivity; | 70% |
3-(4-propyl-heptyl)morpholine
1-chloroethanol
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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With potassium hydroxide; potassium iodide In ethanol; water |
oxazolidin[2,3-c]morpholine
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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Stage #1: C10H21BrMg; oxazolidin[2,3-c]morpholine In tetrahydrofuran; toluene at 20℃; for 0.5h; Stage #2: With ammonium chloride In tetrahydrofuran; water; toluene at 40℃; |
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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Multi-step reaction with 2 steps 1.1: ethyl bromide; magnesium / tetrahydrofuran / 3 h / 45 °C / Reflux 1.2: 1.5 h / 20 - 25 °C 2.1: 5%-palladium/activated carbon; hydrogen / methanol / 40 °C / 3750.38 Torr View Scheme | |
Multi-step reaction with 2 steps 1.1: lithium hydride / tetrahydrofuran / 20 °C / Reflux 1.2: 20 °C / Reflux 2.1: hydrogen; 5%-palladium/activated carbon / methanol / 30 °C / 2250.23 Torr View Scheme |
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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With 5%-palladium/activated carbon; hydrogen In methanol at 40℃; under 3750.38 Torr; | 323 g |
oxazolidin[2,3-c]morpholine
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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Stage #1: 1-chloro-4-propylheptane With ethyl bromide; magnesium In tetrahydrofuran at 60 - 65℃; for 3.5h; Stage #2: oxazolidin[2,3-c]morpholine In tetrahydrofuran; toluene at 0 - 5℃; | 79.2 g |
4-cyclopropylheptan-4-ol
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
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Multi-step reaction with 3 steps 1.1: hydrogenchloride / water / 10 h / 30 - 40 °C / Large scale 2.1: hydrogen; platinum on carbon / methanol / 30 °C / 2250.23 Torr 3.1: ethyl bromide; magnesium / tetrahydrofuran / 3.5 h / 60 - 65 °C 3.2: 0 - 5 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: hydrogenchloride / water / 10 h / 20 - 40 °C / Large scale 2.1: ethyl bromide; magnesium / tetrahydrofuran / 3 h / 45 °C / Reflux 2.2: 1.5 h / 20 - 25 °C 3.1: 5%-palladium/activated carbon; hydrogen / methanol / 40 °C / 3750.38 Torr View Scheme | |
Multi-step reaction with 3 steps 1.1: hydrogenchloride / water / 10 h / 20 - 40 °C / Large scale 2.1: lithium hydride / tetrahydrofuran / 20 °C / Reflux 2.2: 20 °C / Reflux 3.1: hydrogen; 5%-palladium/activated carbon / methanol / 30 °C / 2250.23 Torr View Scheme |
4-(2-hydroxyethyl)morpholin-3-one
3-(4-propyl-heptyl)-4-(2-hydroxyethyl)-morpholine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: lithium hydride / tetrahydrofuran / 20 °C / Reflux 1.2: 20 °C / Reflux 2.1: hydrogen; 5%-palladium/activated carbon / methanol / 30 °C / 2250.23 Torr View Scheme |
The Delmopinol, with the CAS registry number 79874-76-3, is also known as (RS)-2-(3-(4-Propylheptyl)morpholino)ethanol. This chemical's molecular formula is C16H33NO2 and molecular weight is 271.44. What's more, its systematic name is 2-[3-(4-Propylheptyl)-4-morpholinyl]ethanol. Its classification codes are: (1)Cosmetics; (2)Mouthwashes; (3)Surface-active agents.
Physical properties of Delmopinol are: (1)ACD/LogP: 3.888; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 33.77; (6)ACD/BCF (pH 7.4): 446.77; (7)ACD/KOC (pH 5.5): 197.57; (8)ACD/KOC (pH 7.4): 2614.17; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 32.7 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 80.828 cm3; (15)Molar Volume: 293.64 cm3; (16)Polarizability: 32.043×10-24cm3; (17)Surface Tension: 32.48 dyne/cm; (18)Density: 0.924 g/cm3; (19)Flash Point: 180.338 °C; (20)Enthalpy of Vaporization: 71.961 kJ/mol; (21)Boiling Point: 374.576 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCCN1C(COCC1)CCCC(CCC)CCC
(2)Std. InChI: InChI=1S/C16H33NO2/c1-3-6-15(7-4-2)8-5-9-16-14-19-13-11-17(16)10-12-18/h15-16,18H,3-14H2,1-2H3
(3)Std. InChIKey: QSFOWAYMMZCQNF-UHFFFAOYSA-N