CAS No.162359-55-9,Gilenia Suppliers

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Basic Information

Molecular Structure:
CAS No.:	162359-55-9
Name:	Gilenia
Article Data:	27

Formula:	C₁₉H₃₃NO₂
Molecular Weight:	307.477
Synonyms:	2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol;2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;Fingolimod;
EINECS:	1308068-626-2
Density:	1.016g/cm³
Melting Point:	103-105°
Boiling Point:	479.5 °C at 760 mmHg
Flash Point:	243.8 °C
PSA:	66.48000
LogP:	3.90460

Synthetic route

: 885605-36-7
5-(tert-butyloxycarbonylamino)-2,2-dimethyl-5-(4-octylphenethyl)-1,3-dioxane

: 162359-55-9
fingolimod

Conditions

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%

: C33H59NO2Si

: 162359-55-9
fingolimod

Conditions

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

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;

: C22H33NO4

: 162359-55-9
fingolimod

Conditions

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

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

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

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

resin-bound p-methylphenylboronic acid: resin-bound p-methylphenylboronic acid

: 162359-55-9
fingolimod

Conditions

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

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

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

Raw Materials

104-88-1

Downstream Products

Total:103 Page 1 of 3 1 2 3 Next>>

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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