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Cas Database |
| Name |
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol |
EINECS | 1308068-626-2 |
| CAS No. | 162359-55-9 | Density | 1.016g/cm3 |
| PSA | 66.48000 | LogP | 3.90460 |
| Solubility | N/A | Melting Point |
103-105° |
| Formula | C19H33NO2 | Boiling Point | 479.5 °C at 760 mmHg |
| Molecular Weight | 307.477 | Flash Point | 243.8 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol;2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;Fingolimod; |
Article Data | 27 |
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol Synthetic route
- 885605-36-7
5-(tert-butyloxycarbonylamino)-2,2-dimethyl-5-(4-octylphenethyl)-1,3-dioxane
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 20℃; for 12h; | 96% |
| Stage #1: 5-(tert-butyloxycarbonylamino)-2,2-dimethyl-5-(4-octylphenethyl)-1,3-dioxane With water; trifluoroacetic acid In dichloromethane at 20℃; Stage #2: With sodium hydrogencarbonate In dichloromethane; water | 95% |
| Stage #1: 5-(tert-butyloxycarbonylamino)-2,2-dimethyl-5-(4-octylphenethyl)-1,3-dioxane With hydrogenchloride In methanol; water at 50℃; for 3h; Stage #2: With sodium hydroxide In water pH=8 - 9; | 69% |
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| With hydrogenchloride In 1,4-dioxane | 95% |
- 374077-88-0
2-nitro-2-[2-(4-octyl-phenyl)ethyl]propane-1,3-diol
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrogen; palladium 10% on activated carbon In methanol; isopropyl alcohol at 20 - 50℃; under 750.075 - 26252.6 Torr; for 2.66667h; | 93% |
| With hydrogenchloride; hydrogen; palladium 10% on activated carbon In methanol; isopropyl alcohol at 20 - 50℃; under 750.075 - 26252.6 Torr; for 2.66667h; | 93% |
| With hydrogen; nickel | 82% |
| With palladium 10% on activated carbon; hydrogen In methanol at 25 - 30℃; under 3000.3 - 3750.38 Torr; for 5h; Solvent; Temperature; Pressure; | 2 g |
| With palladium 10% on activated carbon; ammonium formate In methanol at 20℃; for 5h; Reagent/catalyst; Temperature; Time; |
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| Stage #1: C22H33NO4 With 5%-palladium/activated carbon; hydrogen In ethanol at 40 - 45℃; under 1500.15 - 2250.23 Torr; for 5h; Autoclave; Inert atmosphere; Stage #2: With hydrogenchloride In ethanol; water at 60 - 65℃; for 4h; Reagent/catalyst; Temperature; Solvent; | 92.1% |
- 1369968-69-3
(3-nitro-5-(4-octylphenyl)tetrahydrofuran-3-yl)-methanol
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrogen; palladium 10% on activated carbon In methanol; isopropyl alcohol at 100℃; under 26252.6 Torr; for 2h; | 86% |
| With hydrogenchloride; hydrogen; palladium 10% on activated carbon In methanol; isopropyl alcohol at 100℃; under 26252.6 Torr; for 2h; | 86% |
- 162358-62-5
diethyl 2-amino-2-(4-octylphenethyl)malonate
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; lithium chloride In tetrahydrofuran; ethanol at 0 - 20℃; Inert atmosphere; | 85% |
| With lithium bromide; sodium borohydrid In ethanol; water |
- 364631-74-3
5-ethynyl-2,2-dimethyl-[1,3]dioxan-(N-tert-butyloxycarbonyl)-5-ylamine
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 94 percent / Et3N; CuI / Pd(PPh3)4 / dimethylformamide / 3 h / 20 °C 2: 99 percent / H2 / Pd/C / benzene / 5 h / 20 °C / 760 Torr 3: 96 percent / aq. TFA / CH2Cl2 / 12 h / 20 °C View Scheme |
- 104-88-1
4-chlorobenzaldehyde
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 71 percent / Ni(0) 2: 81 percent / diethyl ether / 0 °C 3: m-CPBA / CH2Cl2 / 20 °C 4: 76 percent / MgSO4; NaNO2 / methanol / 4 h / Heating 5: 61 percent / Me3SiCl; NaI / acetonitrile / 20 °C 6: 76 percent / H2 / 10 percent Pd/C / ethanol / 1 h / 20 °C / 30002.4 Torr 7: 51 percent / Amberlyst A-21 / CH2Cl2 / 7 h 8: 82 percent / H2 / Raney-Ni View Scheme |
- 150529-78-5
1-octylzinc(II) iodide
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1: 71 percent / Ni(0) 2: 81 percent / diethyl ether / 0 °C 3: m-CPBA / CH2Cl2 / 20 °C 4: 76 percent / MgSO4; NaNO2 / methanol / 4 h / Heating 5: 61 percent / Me3SiCl; NaI / acetonitrile / 20 °C 6: 76 percent / H2 / 10 percent Pd/C / ethanol / 1 h / 20 °C / 30002.4 Torr 7: 51 percent / Amberlyst A-21 / CH2Cl2 / 7 h 8: 82 percent / H2 / Raney-Ni View Scheme |
- 49763-66-8
4-octylbenzaldehyde
- 162359-55-9
fingolimod
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1: 81 percent / diethyl ether / 0 °C 2: m-CPBA / CH2Cl2 / 20 °C 3: 76 percent / MgSO4; NaNO2 / methanol / 4 h / Heating 4: 61 percent / Me3SiCl; NaI / acetonitrile / 20 °C 5: 76 percent / H2 / 10 percent Pd/C / ethanol / 1 h / 20 °C / 30002.4 Torr 6: 51 percent / Amberlyst A-21 / CH2Cl2 / 7 h 7: 82 percent / H2 / Raney-Ni View Scheme |
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol Specification
The 1,3-Propanediol,2-amino-2-[2-(4-octylphenyl)ethyl]-, with CAS registry number 162359-55-9, has the systematic name of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol. Besides this, it is also called 1,3-Propanediol, 2-amino-2-(2-(4-octylphenyl)ethyl)-. Its classification codes are Immunologic Factors and Immunosuppressive Agents. And the chemical formula of this chemical is C19H33NO2.
Physical properties of 1,3-Propanediol,2-amino-2-[2-(4-octylphenyl)ethyl]-: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.89; (5)ACD/BCF (pH 5.5): 4.85; (6)ACD/BCF (pH 7.4): 24.9; (7)ACD/KOC (pH 5.5): 14.38; (8)ACD/KOC (pH 7.4): 73.9; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 21.7 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 93.61 cm3; (15)Molar Volume: 302.3 cm3; (16)Polarizability: 37.11×10-24cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.016 g/cm3; (19)Flash Point: 243.8 °C; (20)Enthalpy of Vaporization: 78.35 kJ/mol; (21)Boiling Point: 479.5 °C at 760 mmHg; (22)Vapour Pressure: 5.28E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OCC(N)(CCc1ccc(cc1)CCCCCCCC)CO
(2)InChI: InChI=1/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
(3)InChIKey: KKGQTZUTZRNORY-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
(5)Std. InChIKey: KKGQTZUTZRNORY-UHFFFAOYSA-N
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