[ CAS No. 162359-56-0 ] {[proInfo.proName]}

Name: 162359-56-0|2-Amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride|98%
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Quality Control of [ 162359-56-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 162359-56-0 ]

Product Details of [ 162359-56-0 ]

CAS No. :	162359-56-0	MDL No. :	MFCD00939512
Formula :	C₁₉H₃₄ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWZTYAVBMYWFGS-UHFFFAOYSA-N
M.W :	343.93	Pubchem ID :	107969
Synonyms :	FTY720;Fingolimod (hydrochloride);Fingolimod HCl	Chemical Name :	2-Amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride

Calculated chemistry of [ 162359-56-0 ]

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	12
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	101.28
TPSA :	66.48 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	3.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.5
Solubility :	0.0109 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000277 mg/ml ; 0.000000805 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.76
Solubility :	0.000595 mg/ml ; 0.00000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.38

Safety of [ 162359-56-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 162359-56-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 162359-56-0 ]

[ 162359-56-0 ] Synthesis Path-Downstream 1~17

1
[ 162358-08-9 ]
fingolimod hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	Stage #1: diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]malonate With sodium tetrahydroborate; calcium chloride In isopropyl alcohol at 5 - 30℃; Stage #2: With hydrogenchloride In isopropyl alcohol at 5 - 10℃; for 1h;	3 Example 3: Preparation of Fingolimod hydrochloride. Example 3: Preparation of Fingolimod hydrochloride. 2-Acetamido-2-(4-octylphenyl)ethyl malonate (III) (lOOgms, 0.23moles) was dissolved in isopropyl alcohol and cooled to 5-10°C. Sodium borohydride (43.8 gms) and calcium chloride (55.0 gms) were gradually added below 10°C and stirred for 3-4 hours at 25 to 30°C. After completion of reaction, based on TLC, the reaction mixture was quenched with water and extracted with ethyl acetate (700 ml). The organic layer was concentrated under reduced pressure and the residue treated with hydrochloric acid dissolved in isopropyl alcohol and stirred for 2-3 hours at 80 to 100°C. The reaction mixture was cooled to 5-10 C, quenched with sodium carbonate solution (20%) and extracted with ethyl acetate. The organic layer was concentrated under reduced pressure to yield a residue containing fingolimod free base.Isopropyl alcohol containing hydrochloride acid was added to the residue and stirred for 1 hour. The mixture was stirred at 5-10°C, filtered, washed with isopropyl alcohol and dried.Yield: 59.4 gms (75%); Purity: 99.91% Purification of Fingolimod hydrochloride Fingolimod hydrochloride (50 gms, 0.1 mole) was dissolved in acetone (1600 ml) and stirred for 1-2 hours at 55-55°C. Water (25ml) was added at 50-55°C and stirred for 1 hour. The mixture was cooled to 25-30°C, and the solid separating out was filtered and dried. Yield 46 gm, (92 %); Purity: 99.98%; Isomeric impurity: 0.01%.
	Multi-step reaction with 2 steps 1: water; calcium chloride; sodium tetrahydroborate / ethanol / 0 °C 2: hydrogenchloride; water / 1.25 h / 50 - 60 °C
	Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 20 °C 2: hydrogenchloride / water / 3 h / 100 °C

	Multi-step reaction with 3 steps 1.1: calcium chloride / water; isopropyl alcohol / 0 h / 0.2 - 0.3 °C 1.2: 0.01 h / 0 - 0.5 °C 1.3: 0 h / 0.15 - 0.5 °C 2.1: sodium hydroxide / water; methanol / 2 h / Reflux 3.1: hydrogenchloride / water; methanol / 0.5 h / 20 °C
	Multi-step reaction with 3 steps 1.1: calcium acetate / isopropyl alcohol / 0.5 h / 10 - 15 °C 1.2: 10 - 15 °C 2.1: water; hydrogenchloride / isopropyl alcohol / Reflux 3.1: hydrogenchloride / isopropyl alcohol; ethyl acetate / 1 h / 70 - 80 °C
	Multi-step reaction with 4 steps 1.1: calcium acetate / isopropyl alcohol / 0.5 h / 10 - 15 °C 1.2: 10 - 15 °C 2.1: pyridine / 0.08 h 2.2: 0 - 5 °C 3.1: lithium hydroxide / methanol / 2 h / Reflux 4.1: hydrogenchloride / isopropyl alcohol; ethyl acetate / 1 h / 70 - 80 °C
	Multi-step reaction with 4 steps 1.1: calcium acetate / isopropyl alcohol / 0.5 h / 10 - 15 °C 1.2: 10 - 15 °C 2.1: pyridine 2.2: 0 - 5 °C 3.1: lithium hydroxide / methanol / 2 h / Reflux 4.1: hydrogenchloride / isopropyl alcohol; ethyl acetate / 1 h / 70 - 80 °C

Reference： [1]Current Patent Assignee: EMCURE PHARMACEUTICALS LTD. - WO2015/92809, 2015, A2 Location in patent: Page/Page column 10
[2]Current Patent Assignee: TEVA PHARMACEUTICAL INDUSTRIES LTD. - WO2011/9634, 2011, A2 Current Patent Assignee: TEVA PHARMACEUTICAL INDUSTRIES LTD. - US2012/184617, 2012, A1
[3]Current Patent Assignee: DR REDDY'S LABORATORIES LIMITED - US2014/235895, 2014, A1
[4]Current Patent Assignee: GLENMARK PHARMACEUTICALS LTD - US2015/18578, 2015, A1
[5]Current Patent Assignee: BIOCON LIMITED - US2016/9634, 2016, A1
[6]Current Patent Assignee: BIOCON LIMITED - US2016/9634, 2016, A1
[7]Current Patent Assignee: BIOCON LIMITED - US2016/9634, 2016, A1

2
fingolimod hydrochloride [ No CAS ]
[ 162359-55-9 ]

Yield	Reaction Conditions	Operation in experiment
	With ammonia; silica gel; In methanol; dichloromethane; water;	The free base of FTY720 was readily obtained by passing through silica gel in the presence of 1% aqueous ammonia (10:1 DCM:MeOH with 1% NH4OH) in accord with a literature protocol.5 1H NMR (600MHz, CD3OD): delta0.89 (3H, t, J = 7.0Hz, H-19), 1.22-1.35 (10H, m, H-14/15/16/17/18), 1.58 (2H, m, H-13), 1.66 (2H, m, H - 12), 2.55 (2H, t, J = 7.6Hz, H-12), 2.61 (2H, m, H-5), 3.46 (1H, d, J = 10.9Hz, H-2/3), 3.52 (1H, d, J = 10.9Hz, H-2/3), 7.06 (2H, d, J = 7.9Hz, H-8/10), 7.11 (2H, d, J = 7.9Hz, H-7/11). 13C NMR (150MHz, CD3OD): delta14.4, 23.7, 30.0, 30.3, 30.4, 30.6, 32.8, 33.0, 36.5, 37.6, 57.0, 66.5, 129.2, 129.4, 141.1, 141.3. Full NMR spectra are appended

Reference： [1]Tetrahedron Letters,2011,vol. 52,p. 5672 - 5675

3
[ 162359-55-9 ]
fingolimod hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96.5%	With hydrogenchloride; In ethanol; at 30 - 35℃; for 4h;	To a 500 ml four-necked flask connected with a stirrer, thermometer and reflux condenser, add 100 g of ethanol, 15.38 g (0.05 mol) of <strong>[162359-55-9]fingolimod</strong> (VI) obtained in the method of Example 6, 36.5 g (0.1 mol) 10 % Hydrogen chloride ethanol solution, stirred at 30-35 C for 4 hours, cooled to 20-25 C, filtered and dried to obtain 16.58 g of white solid <strong>[162359-55-9]fingolimod</strong> hydrochloride (), yield 96.5%, liquid purity 99.98 %.
93.88%	With hydrogenchloride; In methanol; at 25 - 55℃; for 0.5h;	ol) was dissolved in 60_ ml of methanol at 50-55C. Cooled to 25-30C._ 38.8 g of 2N hydrochloride solution was added and maintained for 30 min. 200 ml of ethyl acetate was added and stirred the mass for 15 min. Water , ethanol and ethyl acetate was completely distilled under vacuum below 70C. Remaining crude mass was dissolved in 30 ml methanol at 50-55C. 150 ml of ethyl acetate was added at 50-55C and stirred the mass for 15 min. Cooled to 25-30C and maintained for 1 hour. Solid was filtered and Washed with 25 ml of ethyl acetate. Compound was dried at 50-55C. Obtained' solid weight: 6.30g. (Yield, 93.88 %). FT-IR ( Br) (Cm-1'; 3371.9, 3266.6, 2922.3, 2851.4, 1601.8, 1069.6 1 HNMR (400 MHz, DMSO-d6) 6- Value (ppm): 0.833-0.867 (t,3H), L24-1.26(m, 10H), 1.528(m, 2H), 1.748-1.792(m,2H), 2.535-2.578(m, 4H), 3.512-3.525(d, 4H), 5.373- 5.398(t, 2H), 7.10(s, 4H), 7.84(s , 3H). 13 CNMR (400 MHz, DMSO-d6) delta- Value (ppm): 13.95(1C), 22.08(1C), 27.93(1C), 28.66 (1G), 28.82(1 C), 31.04(1C), 31.27(1C), 33.16(1C), 34.75(1C), 60.10(2C), 60.83(2C), 128.05(2C), 128.25(2C), 138.81(1C), 139.81 (1 C). Mass: 344.2 [M+1], 342.2 [M-1]
91%	With hydrogenchloride; In n-heptane; isopropyl alcohol; at 0 - 50℃; for 0.416667h;	<strong>[162359-55-9]Fingolimod</strong> (5 g, 16.1 mmol) was stirred with 2-propanol (30 ml). Into the heterogenic mixture, hydrogen chloride solution in 2-propanol (21%) (3.7 ml) was dropwise added. The heterogeneous mixture was warmed to 50C. Into resulting clear solution, pre-heated n-heptane (120 ml) was added slowly, while the homogeneity of the reaction mixture was maintained. Clear reaction mixture was stirred at a temperature of 50C for 10 min. The solution was cooled to 0C during 15 min. The resulted suspension was stirred at 0-3C for 40 min, filtered off, washed with 2 x 15 ml n-heptane. The yield of <strong>[162359-55-9]fingolimod</strong> hydrochloride was 5.1 g (91%) of off-white crystals.

88%	With hydrogenchloride; In hexane; isopropyl alcohol; at 60 - 65℃; for 1.08333h;	2-amino-2-(2-(4-octylphenyl)ethyl)propane-l ,3-diol (1 g, 3.24 mmol) was stirred with 2-propanoI (5 ml). Into heterogenic mixture, HC1 in 2-propanol (3.3 ml, 21 %) was dropwise added . The mixture was warmed to 65C. Solid material was completely dissolved. The solution was dropwise added into n-heptane (20 ml) for 5 min and intensively stirred.Formation of an off white precipitate was observed. Mixture was stirred for 60 min at 0C. The solid material was filtered off, washed with 2x5 ml of n-heptane and dried at 35C (10 mbar) for 120 min.Yield: 0.98 g (88%) of off white solid material with purity 99.97% (HPLC IN).
88%	With hydrogenchloride; In hexane; isopropyl alcohol; at 60 - 65℃; for 1.08333h;	2-amino-2-(2-(4-octylphenyl)ethyl)propane-l,3-diol (1 g, 3.24 mmol) was stirred with 2-propanol (5 ml). Into heterogenic mixture, anhydrous HC1 in 2-propanol (3.3 ml, 21 %) was dropwise added . The mixture was warmed to 65C. Solid material was completely dissolved. The solution was dropwise added into n-heptane (20 ml) for 5 min and intensively stirred. Formation of an off white precipitate was observed. Mixture was stirred for 60 min at 0C. The solid material was filtered off, washed with 2x5 ml of n-heptane and dried at 35C (10 mbar) for 120 min.Yield: 0.98 g (88%) of off white solid material with purity 99.97% (HPLC IN).
88%	With hydrogenchloride; In hexane; isopropyl alcohol; at 60 - 65℃; for 1.08333h;	2-amino-2-(2-(4-octylphenyl)ethyl)propane-l,3-diol (1 g, 3.24 mmol) was stirred with 2-propanol (5 ml). Into heterogenic mixture, anhydrous HCl in 2-propanol (3.3 ml, 21 %) was dropwise added. The mixture was warmed to 65C. Solid material was completely dissolved. The solution was dropwise added into n-heptane (20 ml) for 5 min and intensively stirred. Formation of an off white precipitate was observed. Mixture was stirred for 60 min at 0C. The solid material was filtered off, washed with 2x5 ml of n-heptane and dried at 35C (10 mbar) for 120 min.Yield: 0.98 g (88%) of off white solid material with purity 99.97% (HPLC IN).
85 g	With hydrogenchloride; In methanol; water; at 20℃; for 0.5h;	Example 11a Preparation of <strong>[162359-55-9]Fingolimod</strong> Hydrochloride 100.0 gm of <strong>[162359-55-9]fingolimod</strong> was dissolved in methanol 500 ml and conc HCl 49 ml solutions. The reaction mass was stirred for 30 min at room temperature and, then concentrated under vacuum at about 40-45 C. 250 ml of methanol was added. The reaction mass was heated to about 63-70 C. and 800 ml ethyl acetate was added in to reaction mass. The reaction mass was cooled to about 20-25 C. and stirred for about 30 min. The solid obtained was filtered and washed with ethyl acetate to get 85 g of compound of <strong>[162359-55-9]Fingolimod</strong> hydrochloride. Purity 99.75% Impurity compound of Formula XII: 0.06% by HPLC.PSD: particle size distribution D(10): 6 mum, D(50): 24.2 mum; D(90): 67.5 mum. Water content: 0.29% by Karl fischer. XRD Table of <strong>[162359-55-9]Fingolimod</strong> Hydrochloride
	With hydrogenchloride; In methanol; diethyl ether; at 20℃; for 1h;pH 4;	The discharged material was filtered, the mother liquor was concentrated to a white solid, and then a large amount of water was added. The mixture was stirred for another half hour and filtered to obtain a white solid.The white solid was dissolved in methanol. A solution of saturated hydrogen chloride in diethyl ether was added dropwise to rho H = 4 under ice-water bath. The mixture was stirred at room temperature for 1 h and the solvent was removed by concentration to obtain a white solid. The solid was recrystallized from ethanol / ethyl acetate to give the desired product. (99.96% purity by HPLC and less than 0.1% single impurity)
20 g	With hydrogenchloride; In ethyl acetate; isopropyl alcohol; at 70 - 80℃; for 1h;	Example 9 Preparation of <strong>[162359-55-9]Fingolimod</strong> Hydrochloride (Formula 1) [as provided by Scheme 1 of the present disclosure] <strong>[162359-55-9]Fingolimod</strong> base (21 g) [Formula 6] in ethyl acetate (63 mL), and HCl in IPA (15.75 mL) are charged together. The contents are stirred for about 1 hour at temperature of about 75+-5 C. The contents are then cooled to about 25-30 C. and the cooling is maintained for about 1 h at 25-30 C. The suspension is further cooled to about 0-5 C. and the said cooling is maintained for about 1 hour. The obtained solid after cooling is filtered and washed with chilled ethyl acetate (21 mL) and suck dried for about 1 hour under reduced pressure. The resultant is further dried for about 8-10 h at temperature of about 20-75 C. to get title compound (Formula 1) as white solid (20 g) with the chromatographic purity 99.7%.

Reference： [1]Patent: CN110938003,2020,A .Location in patent: Paragraph 0069-0102
[2]Patent: WO2014/111949,2014,A1 .Location in patent: Page/Page column 31; 32
[3]Patent: WO2012/89238,2012,A1 .Location in patent: Page/Page column 6
[4]Patent: WO2012/41359,2012,A1 .Location in patent: Page/Page column 14
[5]Patent: WO2012/41405,2012,A1 .Location in patent: Page/Page column 16
[6]Patent: WO2012/41707,2012,A1 .Location in patent: Page/Page column 14
[7]Patent: US2015/18578,2015,A1 .Location in patent: Paragraph 0198
[8]Patent: CN103896784,2016,B .Location in patent: Paragraph 0036; 0037
[9]Patent: US2016/9634,2016,A1 .Location in patent: Paragraph 0111

4
[ 899822-99-2 ]
[ 162359-56-0 ]

Yield	Reaction Conditions	Operation in experiment
80%	With hydrogenchloride; palladium on activated charcoal; hydrogen In methanol
	Multi-step reaction with 2 steps 1.1: toluene-4-sulfonic acid; hydrogen / palladium on activated charcoal / methanol / 3.83 h / 50 °C / 37503.8 Torr 1.2: 50 - 65 °C 2.1: hydrogenchloride / isopropyl alcohol; hexane / 1.08 h / 60 - 65 °C
	Multi-step reaction with 3 steps 1: toluene-4-sulfonic acid / toluene / 0.5 h / 50 °C / Reflux 2: hydrogenchloride; hydrogen / palladium 10% on activated carbon / isopropyl alcohol; methanol / 2 h / 100 °C / 26252.6 Torr 3: hydrogenchloride / isopropyl alcohol; hexane / 1.08 h / 60 - 65 °C

	Multi-step reaction with 3 steps 1: toluene-4-sulfonic acid / toluene / 0.5 h / 50 °C / Reflux 2: hydrogen / 5%-palladium/activated carbon / toluene / 2 h / 30 °C / 26252.6 Torr 3: hydrogenchloride / isopropyl alcohol; hexane / 1.08 h / 60 - 65 °C
	Stage #1: 3-(hydroxymethyl)-3-nitro-1-(4-octylphenyl)butane-1,4-diol With hydrogenchloride; hydrogen In methanol; water at 20℃; for 48h; Stage #2: With sodium hydrogencarbonate In water Stage #3: With hydrogenchloride In ethanol; water for 1h;	4 Example 4. Preparation of 2-amino-2-[2-(4-octylphenyl)ethyl]propane-l,3-diol (Fingolimod); To 14.1 g (0.04 mol) of 3-(hydroxymethyl)-3-nitro-l -(p-octylphenyl)butane-l ,4-diol in 250 ml of methyl alcohol, 30 ml of concentrated hydrochloric acid was added, followed by the catalyst - 10% palladium - carbon. The mixture was stirred at 20 kg/cm2 hydrogen pressure for two days at room temperature. The mixture was then filtered, methyl alcohol was distilled off, the residue was dissolved in water, adjusted to pH 8 with saturated sodium bicarbonate, and extracted with ethyl acetate (100 ml x 3). The ethyl acetate extracts were dried over magnesium sulfate, filtered, evaporated. The residue was dissolved in ethanol (50 ml) and a IN hydrochloric acid (50 ml) was added thereto. The mixture was stirred for ] h, the solvent was distilled off and the resultant solid were recrystallized from ethanol to give Fingolimod hydrochloride.
	Multi-step reaction with 2 steps 1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / water; methanol / 20 h / 20 °C / 4137.29 Torr 2: hydrogenchloride; hydrogen / palladium 10% on activated carbon / water; methanol / 20 h / 50 °C / 5171.62 Torr

Reference： [1]Vinigari, Krishna; Jonnada, Krishna; Mohammed, Noorjahan; Kotu, Girija Mangatayaru [Synthetic Communications, 2019, vol. 49, # 1, p. 39 - 48]
[2]Current Patent Assignee: BC PARTNERS LLP - WO2012/41405, 2012, A1 Current Patent Assignee: BC PARTNERS LLP - WO2012/41707, 2012, A1
[3]Current Patent Assignee: BC PARTNERS LLP - WO2012/41405, 2012, A1 Current Patent Assignee: BC PARTNERS LLP - WO2012/41707, 2012, A1
[4]Current Patent Assignee: BC PARTNERS LLP - WO2012/41405, 2012, A1 Current Patent Assignee: BC PARTNERS LLP - WO2012/41707, 2012, A1
[5]Current Patent Assignee: MIZHIRITSKII MICAEL; MAPI PHARMA LTD. - WO2012/56458, 2012, A2 Location in patent: Page/Page column 24
[6]Current Patent Assignee: MIZHIRITSKII MICAEL; MAPI PHARMA LTD. - WO2012/56458, 2012, A2

5
[ CAS Unavailable ]
[ 162359-56-0 ]

Yield	Reaction Conditions	Operation in experiment
70%	With palladium 10% on activated carbon; hydrogen In methanol Autoclave; Large scale;	Synthesis of 2-amino-2-(4-octylphenylethyl)propane-1, 3-diol hydrochloride (1) To an autoclave vessel, 2-amino-2-(4-octylphenylethyl)propane-1,3-diol 3 (3.0 kg), 10% Pd/C (0.6 kg) were added. The reactants were stirred under hydrogen atmosphere (pressure 4-5 kg/cm2) for 4-6 h. After completion of the reaction (by TLC), the reaction mixture was filtered through hyflow bed and washed with MeOH(6.0L). Then methanolic HCl was added to the filtrate (600 ml) and stirred for 30 min at 25-30 °C. The organic layer was distilled under vacuum at below 50 °C till total volume became 1/20th of the original volume. Ethyl acetate (42.0 L) was then added to the concentrate, cooled to -5 to 0 °C and stirred for 1-2 h. The solid formed was filtered and washed with EtOAc (6.0 L). The wet solid was charged into a reactor and MeOH (6.0 L) was added and stirred for 15-30 min till the formation of a clear solution. Then EtOAc (42.0 L) was added and stirred at RT for 45-60 min and then stirred at 0 to 5 °C for 1-2 h.The solid compound was filtered and washed with EtOAc (6.0 L). The compound was dried at 25-30 °C under vacuum toget compound 1 (2.12 kg, Yield: 70%).
62%	With hydrogenchloride; palladium 10% on activated carbon; hydrogen In methanol; water at 22℃;	14 Preparation of 4-(4-octylphenyl)ethyl-2-amino-1,3-propanediol hydrochloride 2- (4-octylphenyl) ethyl-2-nitro-1,3-propanediol (20 g, 59.3 mol, 1 eq) was added to a 1 L hydrogenation reactor equipped with methanol (200 ml) Dropping concentrated hydrochloric acid to acidity adjusted to pH 3-4, after dissolving, Palladium charcoal (10%, 4 g) was added slowly, After replacing hydrogen, The pressure is adjusted to 1.5MPa, The reaction was complete at room temperature (22 ° C) until the reaction was complete (8-12 h, HPLC-detected compound VI The reaction solution was filtered and the filtrate was cooled in an ice bath. The solution of the HC1 solution was slowly added dropwise to the filtrate until the pH of the reaction solution was 4, stirred at room temperature (22 ° C) for 1-3 hours, and the reaction solution To give a white solid. The solid was added to a mixed solvent of 15 ml of ethanol and 150 ml of ethyl acetate and recrystallized twice to obtain a white flaky solid 2- (4-octylphenyl) ethyl-2-amino-1,3-propanediol hydrochloride (12.6 g, HPLC purity 99.96%, single-dose HPLC content less than 0-1%, yield 62%)
	With hydrogenchloride; hydrogen In methanol; water at 50℃; for 20h;	5.B -amino-2-(4-ocrylphenethyl) propane-1, 3-diol hydrochloride); Procedure:; 2-nitro-2-(4-octylphenethyl)propane-l , 3-diol (0.12g, 0.3mmol, l eq) was treated with 10% Pd/C (0.12 g. 100 % w/w) & cone. HCI (1.2ml, 20mmol, 67eq) in methanol (15ml, 125volume) under hydrogen pressure (lOOpsi) at 50°C for 20 h. until the starting material disappeared on TLC.; Work-up:; Upon completion of the reaction, Pd/C was removed by filtration through a celite bed then washed with methanol (15mL x 3). Filtrates were concentrated under reduced pressure to obtain the crude residue. Crude residue was dissolved in ethanol (5ml) at 25-30 °C. Hydrochloric acid ether was dropwise into the mixture adjust PH=4. The mixture was reduce pressure under the vacuum at 45- 55°C to get the crude product. The crude product was crystal by Ethanol/Ether (1 :4, 2.5ml) 48h to get the pure product (80m g). MS, 1H and 13C-NMR complied with the structure.

26 g

Stage #1: 2-nitro-2-[2-(4-octyl-phenyl)ethyl]propane-1,3-diol With palladium 10% on activated carbon; hydrogen In methanol at 25 - 30℃; for 6h; Stage #2: With hydrogenchloride In methanol at 25 - 30℃; for 0.166667h;

9 Preparation of 2-amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride (Formula I) Example 9 Preparation of 2-amino-2-(4-octylphenethyl)propane-1,3-diol hydrochloride (Formula I) 2-nitro-2-(4-octylphenethyl)propane-1,3-diol (40 g) and methanol (600 mL) are charged into a hydrogenation vessel at 25 to 30° C. and stirred. 10% Pd/C (14 g) is charged into the vessel, a hydrogen pressure of 4-5 Kg/cm2 applied and the reaction mixture is maintained under the same conditions for about 6 hours. The reaction mixture is filtered through a hyflo bed and washed with methanol (80 mL). The obtained filtrate is charged into a round bottom flask, methanolic hydrochloric acid (47.3 mL) is added and the reaction mass is stirred at 25-30° C. for 10 minutes. The reaction mass is concentrated under reduced pressure at a temperature below 45° C. to obtain 104 mL of the concentrated solution. Ethyl acetate (600 mL) is added to the above concentrated solution, cooled to -5 to 0° C. and maintained at the same temperature for about 1 hour. The solid obtained is filtered, washed with ethyl acetate (80 mL) precooled to 0-5° C. and suction dried. The wet compound and methanol (80 mL) are charged into a round bottom flask at 25-30° C. and stirred to obtain clear solution. Ethyl acetate (80 mL) is added to the above solution, stirred for 10 minutes and filtered through hyflo bed to remove undissovled particles. The bed is washed with mixture of methanol (40 mL) and ethyl acetate (80 mL). The obtained filtrate and ethylacetate (440 mL) are charged into a round bottom flask, cooled to 0-5° C. and maintained at the same temperature for about 60 minutes. The solid obtained is filtered, washed with ethylacetate (80 mL) and dried under vacuum at 25-30° C. to give crystalline compound. Yield: 26.0 g Purity by HPLC: 99.9%, Impurity A: 0.01%, Impurity B: not detected, Impurity C: not detected, Impurity D: 0.02%, Impurity E: not detected, Impurity F: 0.02%, Impurity G: 0.02%, Impurity H: not detected, Impurity I: not detected.

Reference： [1]Vinigari, Krishna; Jonnada, Krishna; Mohammed, Noorjahan; Kotu, Girija Mangatayaru [Synthetic Communications, 2019, vol. 49, # 1, p. 39 - 48]
[2]Current Patent Assignee: CHENGDU HONGDA PHARMACEUTICAL CO LTD - CN103804123, 2016, B Location in patent: Paragraph 0093-0094
[3]Current Patent Assignee: MIZHIRITSKII MICAEL; MAPI PHARMA LTD. - WO2012/56458, 2012, A2 Location in patent: Page/Page column 25-26
[4]Current Patent Assignee: DR REDDY'S LABORATORIES LIMITED - US2014/235895, 2014, A1 Location in patent: Paragraph 0231-0233

6
[ 50-00-0 ]
[ 162359-56-0 ]
[ 1401420-96-9 ]

Yield	Reaction Conditions	Operation in experiment
50%	Stage #1: formaldehyd; fingolimod hydrochloride With zinc(II) chloride In dichloromethane at 20℃; for 1.5h; Stage #2: With sodium tetrahydroborate In dichloromethane for 1h;	1 A mixture of FTY720 (400mg, 1.30mmol), ZnCl2 (720 mg, 5.20mmol) and paraformaldehyde (160mg, 5.20mmol) in 15ml CH2Cl2 was stirred at RT for 90 min and then NaBH4 (200mg, 5.20mmol) was added and the resulting mixture was stirred for additional hour. The reaction was quenched by addition of 25% NH3 (10ml) stirred for additional 10min and organic layer was separated, dried over MgSO4 and evaporated to dryness. Crude product was submitted to column chromatography (eluent: hexane/EtOAc 3/1). The product was isolated in 50% yield. 1H NMR: δ [ppm] (400 MHz, MeOD-d4) 7.15 (q, J=8.4Hz, 4H, HAr), 4.49 (d, J=6 Hz, 2H, -N-CH2O-), 4.35 (d, J=6 Hz, 2H, -N-CH2O-), 3.80 (d, J=8.8Hz, 2H, CH2-O-CH2-C), 3.64 (d, J=8.8Hz, 2H, CH2-O-CH2-C), 2.60(m, 4H, 2*Ar-CH2, ), 1.85 (m, 2H, Ar-CH2-CH2-C(CH2O-N-), 1.58 (m, 2H, Ar-CH2-CH2-(CH2)5-CH3), 1.30 (m, 10H, Ar-CH2-(CH2)5), 0.92 (t, J=6.9Hz, 3H, Ar-(CH2)7-CH3); ESI (+):332.1 ([M+H]+);TLC:Rf= 0. 5 (hexan/EtOAc:3/1) El. Analysis: Calculated: C (76.09%), H(10.03%), N(4.52%); Found: C( 76.31%), H (9.84%), N( 4.23%);

Reference： [1]Current Patent Assignee: UNIVERSITY OF BERN - EP2505589, 2012, A1 Location in patent: Page/Page column 10

7
[ CAS Unavailable ]
[ 162359-56-0 ]

Yield	Reaction Conditions	Operation in experiment
71.5%	With 5%-palladium/activated carbon; hydrogen In methanol	1.h (h) Preparation of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol hydrochloride [Fingolimod hidrochloride] (1) 2-Amino-2-[(E/Z)-2-(4-octylphenyl) vinyl] propane-1, 3-diol hydrochloride (50 g) was dissolved in 1250 ml of methanol and solution was treated with carbon. Reaction mass was transferred into a 2L hydrogenator kettle. 50 g of 5% palladium carbon was charged. Carried out hydrogenation at 50-60 psi till the hydrogen gas intake stopped. The catalyst was filtered on hyflow bed and washed the bed with 100 ml of methanol. Methanol was completely distilled off under vacuum at below 60 °C. The crude compound was dissolved in 90.0 ml of methanol at 55- 60 °C and 900 ml of ethyl acetate was added at 55-60 °C. Cooled to 25- 30 °C and maintained the mass temperature at 25-30 °C for 1 hour. Cooled the mass temperature to 0-5°C and maintained for 30 min. Filtered the solid and washed the solid with 90 ml of chilled ethyl acetate. Compound was dried at 50- 55 °C under vacuum to obtain 38.60 g (76.7% yield) with 99.50 % of purity by HPLC. Melting range 104.8-107.9oC. FT-IR (KBr) (Cm-1: 3371.9, 3266.6, 2922.3 2851.4, 1601.8, 1069.6 -1 HNMR (400 MHz, DMSO-d6) δ- Value (ppm): 0.833-0.867 (t,3H), 1.24-1.26(m, 10H), 1.528(m„ 2H), 1.748-1.792(m,2H), 2.535-2.578(m, 4H), 3.512-3.525(d, 4H), 5.373- 5.398(t, 2H), 7.10(s, 4H), 7.84(s , 3H). 13 CNMR (400 MHz, DMSO-d6) δ- Value (ppm): 13.95(1C), 22.08(1C), 27.93(1C), 28.66 (1C), 28.82(1C), 31.04(1C), 31.27(1 CX 33.16(1C), 34.75(1C), 60.10(2C), 60.83(2C), 128.05(2C), 128.25(2C), 138.81(1C), 139.81(1C). Mass: 344.2 [M+1].

Reference： [1]Current Patent Assignee: NATCO PHARMA LIMITED - WO2014/111949, 2014, A1 Location in patent: Page/Page column 26

8
[ 162358-09-0 ]
[ 162359-56-0 ]

Yield	Reaction Conditions	Operation in experiment
86.03%	Stage #1: 2-acetamido-2-(4-octylphenethyl)propane-1,3-diyl diacetate With methanol; lithium hydroxide monohydrate; lithium hydroxide monohydrate Reflux; Stage #2: With hydrogenchloride In lithium hydroxide monohydrate; ethyl acetate; isopropanol at 50 - 70℃; for 0.5h;	3; 4 Step 3) Preparation of Fingolimod free base 6 gm of 2-acetamido-2-(4-octylphenethyl) propane-1, 3-diyl diacetate was charged in a three necked RB flask, further added methanol (78 ml) and stirred at room temp till solution becomes clear. To this slowly added LiOH solution (12.2 g dissolved in 78 ml of DM Water) and then the reaction mixture stirred at reflux for 2-3 hours. The completion of reaction was monitored by HPLC. The reaction mixture was concentrated under reduced pressure below 45°C to give residue which was taken in DM water (42 ml) and extracted twice with ethyl acetate (215 ml and 107.5 ml). The ethyl acetate layers were combined, washed with saturated brine (30ml), dried over sodium sulfate (21g) and concentrated under vacuum below 45°C. Ethyl acetate (12 ml) was added to residue and cooled the solution to 0-5°C, maintained the temperature for 2 hours and then filtered to give 3.6 g. Fingolimod free base, which was further dried under vacuum at 45°C for 6- 7 hours.Purity (by HPLC): 99. 84%; Yield: 84.6%Step 4) Preparation of Fingolimod hydrochlorideIn a three necked round bottom flask Fingolimod free base (3.5 g) was charged to ethyl acetate (89ml) and reaction stirred at room temperature for 15-20min. The reaction mixture was slowly heated up to reflux (~70°C) to get a clear solution. A mixture of 10% IPA-HCI (23 ml) Aqueous IPA-HCI solution was added to the reaction mixture at 50°C within 10-15 min till pH 1- 2 and resulting solution further stirred for 30 minutes. The reaction temperature was then cooled to 0-5°C and maintained for 2-3 hours. The separated solid was fdtered & washed with cold ethyl acetate to get the title compound. The material obtained was dried at 45°C under full vacuum for 6-7 hours to get 3.4 g of Fingolimod hydrochloride.Purity (by HPLC): 99.96%; Yield: 86.03%
79%	With hydrogenchloride In lithium hydroxide monohydrate at 100℃; for 1h;
	Multi-step reaction with 2 steps 1: sodium hydroxide / lithium hydroxide monohydrate; methanol / 2 h / Reflux 2: hydrogenchloride / lithium hydroxide monohydrate; methanol / 0.5 h / 20 °C

	Multi-step reaction with 2 steps 1: lithium hydroxide monohydrate / methanol / 2 h / Reflux 2: hydrogenchloride / isopropanol; ethyl acetate / 1 h / 70 - 80 °C
	Multi-step reaction with 2 steps 1: lithium hydroxide monohydrate; lithium hydroxide monohydrate / methanol / Reflux 2: hydrogenchloride / ethyl acetate; isopropanol; lithium hydroxide monohydrate / 0.7 - 50 °C / pH 1-2

Reference： [1]Current Patent Assignee: SHIVALIK RASAYAN - WO2020/165672, 2020, A1 Location in patent: Page/Page column 16; 17
[2]Kandagatla, Bhaskar; Prasada Raju, Vetukuri Venkata Naga Kali Vara; Kumar, Narayana Sravan; Reddy, Ganta Madhusudhan; Srinivas, Katkam; Iqbal, Javed; Bandichhor, Rakeshwar; Oruganti, Srinivas [RSC Advances, 2013, vol. 3, # 25, p. 9687 - 9689]
[3]Current Patent Assignee: GLENMARK PHARMACEUTICALS LTD - US2015/18578, 2015, A1
[4]Current Patent Assignee: BIOCON LIMITED - US2016/9634, 2016, A1
[5]Current Patent Assignee: SHIVALIK RASAYAN - US2022/153684, 2022, A1

9
[ 1026709-68-1 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
35%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: phenyl-(methoxy-O-tert-butyl-L-tyrosinyl) phosphorochloridate In tetrahydrofuran for 24h;	13 Example 13 - synthesis of (2S)-methyl-2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(phenoxy)phosphoryl)amino)-3-(4-(tert-butoxy)phenyl)propanoate fBuMgCI (1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time Phenyl-(methoxy-O-ferf-butyl-L-tyrosinyl) phosphorochloridate (1 equivalent) in anhydrous THF (2 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hours and then the solvent was removed in vacuo and the desired product was isolated in 35% yield (150 mg) as a mixture of four diastereoisomers using flash chromatography on a Biotage Isolera, eluting with CH3OH/CH2CI2 0: 100 v/v increasing to 10:90 v/v). (Rf = 0.32, CH2CI2/CH3OH 95:5 v/v); C39H57N2O7P; MW: 696.85; 1 H NMR (CDCI3, 500 MHz) δ 7.22 - 7.17 (m, 2H, ArH), 7.06 (d, J = 8.4 Hz, 1 H, ArH), 7.01 - 6.86 (m, 7H, ArH), 6.82-6.79 (m, 2H, ArH), 4.14 - 3.98 (m, 1 H, CHNH), 3.96-3.61 (m, 2H, POCH2), 3.57, 3.53, 3.51 , 3.50 (4s, 4H, OCH3), 3.47 - 3.24 (m, 2H, CH2OH), 2.92 - 2.87 (m, 2H, CHCH2), 2.64 - 2.45 (m, 4H, CH2CH2Ph, CH2C7H15), 1 .74 - 1 .64 (m, OH), 1 .75 - 1 .49 (m, 4H, CH2CH2Ph, CH2C6Hi3), 1 .32 - 1 .1 1 (m, 19H, 5X CH2, CH5H70CH3, C(CH3)3), 0.81 (m, 3H, CH3); 31 P NMR (CDCI3, 202 MHz,) 5 4.1 1 , 3.89, 3.75, 3.1 1 ; 13C NMR (CDCI3, 125 MHz,) δ 173.01 , 172.98, 172.93, 172.90, 172.56, 172.51 , 154.57, 150.60, 150.54, 150.47, 140.89, 140.71 , 140.64, 140.52, 138.82, 138.61 , 138.28, 138.18, 130.55, 130.48, 130.40, 129.99, 129.95, 129.90, 129.72, 129.70, 129.47, 129.24, 128.64, 128.50, 128.43, 128.16, 128.13, 125.19, 125.16, 124.20, 124.16, 123.97, 120.55, 120.51 , 120.45, 120.43, 120.41 , 120.40, 120.35, 120.31 , 1 15.55, 78.44, 75.20, 75.15, 74.95, 74.90, 69.04, 69.00, 68.75, 68.71 , 68.58, 68.54, 65.37, 64.91 , 64.82, 64.79, 64.63, 56.14, 55.83, 55.77, 55.43, 52.30, 51 .66, 49.93, 49.89, 49.27, 39.83, 39.79, 39.77, 39.75, 39.72, 39.70, 36.71 , 36.56, 35.72, 35.67, 35.57, 31 .91 , 31 .59, 29.71 , 29.50, 29.40, 29.28, 28.85, 28.62, 28.58, 22.68, 14.12 ; MS [ES+] m/z 697.3 [M+H]+ m/z 697.80 [M+H]+

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 52-53

10
[ 1818383-58-2 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
39%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: phenyl-(dimethoxy-L-glutamyl) phosphorochloridate In tetrahydrofuran for 24h;	14 Example 14 - synthesis of (2R)-dimethyl-2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(phenoxy)phosphoryl)amino)pentanedioate fBuMgCI (1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time Phenyl-(dimethoxy-L-glutamyl) phosphorochlondate (1 equivalent) in anhydrous THF (2 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hours and then the solvent was removed in vacuo and the desired product was isolated in 39% yield (148 mg) as a mixture of four diastereoisomers using flash chromatography on a Biotage Isolera, eluting with CH3OH/CH2CI2 0: 100 v/v increasing to 10:90 v/v). (Rf = 0.31 CH2CI2/CH3OH 95:5 v/v); C32H49N2O8P; M Wt: 620.71 ; 1H NMR (CDCI3, 500 MHz,) δ 7.24 - 7.19 (m, 2Η, Ph), 7.13-7.12 (m, 2H, Ph), 7.01 - 6.95 (m, 4H, ArH), 4.13 - 4.03 (m, 1 H, CHNH), 4.00-3.83 (m, 3H, CHNH POCH2), 3.64-3.53 (m, 6H, 2x CO2CH3), 3.48 - 3.20 (m, 2H, CH2OH), 2.54 - 2.46 (m, 4H, CH2CH2Ph, CH2C7H15), 2.41 -2.23 (m, CH2CH2CH), 2.14 - 1 .78 (m, 2H, CH2CH2CH), 1 .63 - 1.49 (m, 4H, CH2CH2Ph, CH2C6H13), 1 .22 - 1 .18 (m, 10H, 5X CH2, CH5H70CH3), 0.81 (m, 3H, CH3); 31P NMR (CDCI3, 202 MHz,) δ 4.34, 4.18, 4.08, 3.95; MS [ES+] m/z 621 .30 [M+H]+

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 53-54

11
[ 2068799-65-3 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
29%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: phenyl-(methoxy-L-tryptophanyl) phosphorochloridate In tetrahydrofuran for 24h;	15 Example 15 - synthesis of (2S)-methyl-2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(phenoxy)phosphoryl)amino)-3-(1H-indol-3- yl)propanoate (Prodrug B) fBuMgCI (1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time Phenyl-(methoxy-L-trypthophanyl) phosphorochloridate (1 equivalent) in anhydrous THF (2 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hours and then the solvent was removed in vacuo and the desired product was isolated in 29% yield (1 10 mg) as a mixture of four diastereoisomers using flash chromatography on a Biotage Isolera, eluting with CH3OH/CH2CI2 0:100 v/v increasing to 10:90 v/v). (Rf = 0.18, CH2CI2/CH3OH 95:5 v/v); C37H50N3O6P; M. W: 663.78; 1H NMR (CDCI3, 500 MHz) δ 8.49 (bs, 1 H, NH), 7.46 - 7.40 (m, 1 H, ArH), 7.24 (m, 2H, ArH), 7.1 -6.88 (m, 1 H, 10H), 4.28-4.16 (m, 1 H, CHNH), 3.94-3.64 (m, 3H, CHNH, POCH2), 3.27 - 3.01 (m, 4H, CH2OH, CHCH2), 3.57, 3.56,3.55, 3.53 (4s, 3H, OCHs), 2.51 -2.38 (m, 4H, CH2CH2Ph, CH2C7H15), 1 .52 - 1 .27 (m, 4H,CH2CH2Ph, CH2C6H13), 1 .22-1 .14 (m, 10H, 2X CH2, C5H70CH3), 0.80 (t, J = 6.8 Hz, 3H, CH3); 31P NMR (CDCI3, 202 MHz) δ 4.43, 4.37, 4.19, 4.14; MS [ES+] m/z 664.5 [M+H]+.

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 54-55

12
[ 2305089-31-8 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
39%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: phenyl-(methoxy-N-Boc-L-lysinyl) phosphorochloridate In tetrahydrofuran for 24h;	17 Example 17 - Synthesis of (2R)-methyl-2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(phenoxy)phosphoryl)amino)-6-((tert-butoxycarbonyl) amino)hexanoate (Prodrug C) fBuMgCI (1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time the Phenyl-(methoxy-N-Boc-L-lysinlyl) phosphorochloridate (1 equivalent) in anhydrous THF (2 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hours and then the solvent was removed in vacuo and the desired product was isolated in 39% yield (160 mg) as a mixture of four diastereoisomers using flash chromatography on a Biotage Isolera, eluting with CH3OH/CH2CI2 0:100 v/v increasing to 10:90 v/v). (Rf = 0.40, CH2CI2/CH3OH 95:5 v/v); CsyHeoNsOsP; M.W: 705.86; 1H NMR (CDCI3, 500 MHz) δ 7.35 - 7.32 (m, 2H, Ph), 7.24 - 7.22 (m, 2H, Ph), 7.20- 7.17 (m, 1 H, Ph), 7.12 - 7.06 (m, 4H, ArH), 4.67-4.56 (m, 1 H, CHNH), 4.06- 4.95 (m, 4H, CH2NH, POCH2), 3.71 , 3.69, 3.68 (3s, 3H, OCH3), 3.61 - 3.42 (m, 2H, C/-/2OH), 3.07-3.06 (m, 2H, CH2CH), 2.64 - 2.56 (m, 4H, CH2CH2Ph, CH2C7H15), 1 .84 - 1 .59 (m, 6H, CH2CH2NH, CH2CH2Ph, CH2C6Hi3), 1 .46 (s, 9H, C(CH3)3), 1 .43-1 .39 (m, 2H, CH2CH2CH), 1.32 - 1.24 (m, 10H, C5H70CH3), 0.90 (t, J = 6.8 Hz, 3H, CH3); 31P NMR (CDCI3, 202 MHz) δ 4.56, 4.32, 4.06, 3.86; 13C NMR (CDCI3, 125 MHz) δ 173.67, 173.62, 173.45, 156.05, 150.61 , 140.56, 138.91 , 129.77, 129.74, 128.67, 128.52, 128.50, 128.44, 128.16, 128.13, 128.10, 128.09, 125.24, 125.20, 125.15, 120.50, 120.46, 120.43, 120.39, 120.37, 120.34, 69.24, 69.08, 65.36, 65.30, 58.41 , 54.62, 54.40, 52.49, 50.79, 40.15, 40.08, 36.05, 33.88, 33.84, 33.78, 31 .90, 31 .60, 29.50, 29.38, 29.28, 28.63, 28.44, 22.68, 22.24, 22.20, 18.44, 14.1 1 ; MS [ES+] m/z 706.8 [M+H]+

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 56-57

13
[ 142629-80-9 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
44%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: phenyl methoxyalaninyl phosphorochloridate In tetrahydrofuran for 24h;	1 Example 1 - Synthesis of (2S)-methyl 2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(phenoxy)phosphoryl)amino)propanoate [Phenyl-(methyloxy-L-alaninyl) phosphoramidate fingolimod] tBuMgCI (1 .45 ml, 1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (500 mg, 1 .45 mmol, 1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time Phenyl-(methyloxy-L-alaninyl) phosphorochlondate (403 mg, 1 .45 mmol, 1 equivalent) in anhydrous THF (2.6 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hour and then the solvent was removed in vacuo and the desired product was isolated using flash chromatography (methanol - dichloromethane 0: 100 v/v increasing to 10:90 v/v) giving the desired compound as a mixture of four diastereoisomers in 44% yield (0.35g). C25H45N2O6P; M.W: 548.3; 1H NMR (CDCI3, 500 MHz): δ 7.29-7.02 (9H, m, ArH), 5.19 (1 H, m, CHNH), 4.39 (3H, m, OCH3), 4.18 (1 H, m, CHCH3), 3.81 (2H, m, POCH2), 3.61 (2H, m, CH2OH), 2.64 (2H, m, CH2CH2Ph), 2.54 (2H, m, CH2C7H15), 2.05 (2H, m, CH2CH2Ph), 1 .61 (2H, m, CH2C6Hi3), 1 .42 (1 .5H, m, CHCH3), 1 .41 (1 .5H, m, CHCH3), 1 .33- 1 .27 (10H, m, 5 X CH2 C5H10CH3), 0.81 (3H, m, CH3). 31P NMR (CDCI3, 202 MHz): δ 3.60, 3.47, 3.14, 3.06. MS [ES+] m/z 549.3 [M+H]+.

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 38-39

14
[ 906670-24-4 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
26%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: 1-naphthyl(benzoxy-L-alaninyl)-phosphorochloridate In tetrahydrofuran for 24h;	6 Example 6 - synthesis of (2R)-benzyl 2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(naphthalen-1-yloxy)phosphoryl)amino)propanoate fBuMgCI (1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time Naphthyl-(benzyloxy -L-Alaninyl) phosphorochlondate (1 equivalent) in anhydrous THF (2 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hours and then the solvent was removed in vacuo and the desired product was isolated in 26% yield (0.1 g) as a mixture of four diastereoisomers using flash chromatography on a Biotage Isolera, eluting with CH3OH/CH2CI2 0:100 v/v increasing to 10:90 v/v). (Rf = 0.28, CH2CI2/CH3OH 95:5 v/v); C39H51N2O6P; M.W: 674.81; 1H NMR (CDCI3, 500 MHz) δ 8.07 - 7.98 (m, 1 H, Naph), 7.80 - 7.68 (m, 1 H, Naph), 7.55 (d, J = 8.2 Hz, 1H, Naph) 7.41-7.39 (m, 3H, ArH), 7.26-7.17 (m, 6H, ArH), 7.09-6.87 (m, 2H, ArH), 6.83 (m, 2H, ArH), 5.30 - 4.83 (m, 2H, CH2OBn), 4.23-4.16 (1H, m, CHCH3) 4.02 - 3.85 (m, 2H, POCH2), 3.58 - 3.19 (m, 2H, CH2OH,), 2.53 - 2.31 (m, 4H, CH2C7H15, CH2CH2Ph), 1.59 - 1.41 (m, 4H, CH2CH2Ph, CH2C6H13), 1.39 - 1.29 (m, 3H, CHCH3), 1.28 - 1.13 (m, 10H, 5 x CH2, C5H10CH3,), 0.80 (m, 3H, CH3).31P NMR (CDCI3, 202 MHz) δ 4.59, 4.36, 4.29, 4.12; 13C NMR (CDCI3, 125 MHz) (several signals overlaps) δ 173.61 , 173.56, (0273) 173.45, 173.40, 146.46, 140.51, 140.49, 138.64, 138.58, 135.17, 135.15, 134.74, 128.66, 128.59, 128.51, 128.44, 128.39, 128.30, 128.18, 128.11, 127.86, 127.81, 125.66, 125.52, 125.52, 125.15, 125.11, 125.10, 121.60, (0274) 121.46, 115.79, 115.65, 77.31, 77.05, 76.80, 68.68, 68.63, 68.48, 67.37, 67.34, 67.32, 65.52, 64.74, 64.67, 50.50, 36.86, 35.56, 35.45, 31.95, 31.93, (0275) 31.91, 31.61, 31.59, 31.58, 29.72, 29.52, 29.50, 29.41, 29.39, 29.37, 29.31, 29.29, 29.06, 28.61, 28.56, 28.54, 22.70, 20.82, 14.14; MS [ES+] m/z 675 [M+H]+, HPLC r.t.14.1, 14.5, 15.24, 15.80 min.

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 43-44

15
[ 1234489-09-8 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
29%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: (S)-2-[chloro-(naphthalen-1-yloxy)-phosphorylamino]-propionic acid 2,2-dimethyl propyl ester In tetrahydrofuran for 24h;	7 Example 7 - synthesis of (2R)-neopentyl 2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(naphthalen-1-yloxy)phosphoryl)amino)propanoate (Prodrug D) fBuMgCI (1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time Naphthyl-(neopentyloxy -L-Alaninyl) phosphorochloridate (1 equivalent) in anhydrous THF (2 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hours and then the solvent was removed in vacuo and the desired product was isolated in 29% yield (110 mg) as a mixture of four diastereoisomers using flash chromatography on a Biotage Isolera, eluting with CH3OH/CH2CI20:100 v/v increasing to 10:90 v/v). (Rf = 0.28, CH2CI2/CH3OH 95:5 v/v). Many signals overlap in 1H, 13C spectra. C37H55N2O6P; M.W: 654.81; 1H NMR (CDCI3, 500 MHz,) δ 8.05-8.03 (m, 1H, Naph), 7.77 -7.73 (m, 1H, Naph), 7.57 (d, J= 8.2 Hz, 1H, Naph), 7.43-4.41 (m, 3H, Naph), 7.31-7.29 (m, 1H, Naph), 6.99-6.33 (m, 4H, ArH), 4.12-4.04 (m, 1H, C/-/CH3), 4.00- 3.87 (m, 2H, POCH2,), 3.83 - 3.72 (m, 1H,CH2aC(CH3)3), 3.62-3.67 (m, 1H, CH2bC(CH3)3), 3.26-3.17 (2H, m, CH2OH), 2.49-2.45 (m, 2H, CH2C7H15), 2.43 - 2.36 (m, 2H, CH2CH2Ph,), 1.57 - 1.48 (m, 2H, CH2C6Hi3), 1.46 - 1.30 (m, 5H, CH2CH2Ph CHC/-/3,), 1.30 - 1.14 (m, 10H, C5H10CH3), 0.85 - 0.76 (m, 12H, CH3, C(CH3)3). 31P NMR (CDCI3, 202 MHz,) δ 4.83, 4.62, 4.58, 4.39; 13C NMR (CDCI3, 125 MHz) δ 173.64, 173.59, 146.49, 146.43, 140.46, 138.72, 138.67, 134.76, 128.42, 128.40, 128.39, 128.12, 128.08, 127.89, 127.86, 127.82, 125.64, 125.54, 125.48, 125.52, 125.14, 125.08, 121.61, 121.51, 121.48, 115.84, 115.71, 115.70, 115.55, 74.83, 68.82,64.98, 50.48, 35.56, 31.92, 31.61, 31.43, 29.71, 29.51, 29.39, 29.29, 29.28, 28.51, 26.33, 26.28, 22.69, 22.69, 21.21, 21.19, 14.12; MS [ES+] m/z 655.80 [M+H]+, HPLC r.t.22.30, 22.80 min.

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 44-45

16
[ 926309-20-8 ]
[ 162359-56-0 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
37%	Stage #1: fingolimod hydrochloride With tert-butylmagnesium chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: phenyl (ethyloxy-L-methioninyl)phosphorochloridate In tetrahydrofuran for 24h;	12 Example 12 - synthesis of (2S)-ethyl-2-(((2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butoxy)(phenoxy)phosphoryl)amino)-4-(methylthio)butanoate (Prodrug E) fBuMgCI (1 equivalent) was added dropwise to a solution of fingolimod hydrochloride (1 equivalent) in anhydrous THF (7 ml) under anhydrous conditions. The mixture was stirred at room temperature for one hour. After this time Phenyl-(ethoxy-L-methionyl) phosphorochloridate (1 equivalent) in anhydrous THF (2 ml) was added dropwise to the stirring reaction mixture. The reaction was left to stir for 24 hours and then the solvent was removed in vacuo and the desired product was isolated in 37% yield (140 mg) as a mixture of four diastereoisomers using flash chromatography on a Biotage Isolera, eluting with CH3OH/CH2CI2 0: 100 v/v increasing to 10:90 v/v). (Rf = 0.36, CH2CI2/CH3OH 95:5 v/v); C32H51 N2O6PS; M W: 622.80; 1H NMR (CDCI3, 500 MHz) δ 7.25-7.21 (m, 2H, Ph), 7.17-7.13 (m, 2H, Ph), 7.09-7.04 (m, 1 H, Ph), 7.10 - 6.96 (m, 4H, ArH), 4.16 - 3.78 (m, 5H, POCH2, OCH2CH3, CHNH), 3.50 - 3.17 (m, 2H, CH2OH), 2.56 - 2.33 (m, 6H, CH2CH2Ph, CH2C7H15, CH2S), 1 .98-1 .91 (m, 4H, SCH3, CH2aCH2S), 1 .87 - 1 .69 (m, 1 H, CH20CH2S), 1 .62 - 1 .50 (m, 6H, CH2CH2Ph, CH2C6Hi3, ), 1 .22 - 1 .13 (m, 13H, 5 X CH2, C5H70CH3, OCH2CH3), 0.80 (m, 3H, CH3). 31P NMR (CDCI3, 202 MHz) δ 4.56, 4.30, 4.24, 3.98; 13C NMR (CDCI3, 125 MHz) δ 172.88, 172.84, 172.79, 172.78, 172.76, 172.74, 150.68, 150.61 , 150.56, 140.51 , 140.49, 138.99, 138.92, 129.77, 129.73, 128.43, 128.17, 128.15, 128.13, 125.25, 125.21 , 125.16, 120.50, 120.46, 120.40, 120.38, 120.36, 120.34, 120.25, 120.21 , 69.51 , 69.46, 69.36, 69.31 , 69.20, 69.16, 65.32, 65.17, 61 .80, 61 .77, 61 .08, 61 .03, 58.26, 56.00, 55.84, 53.79, 53.72, 53.52, 53.39, 36.1 1 , 36.05, 35.56, 33.53, 33.48, 33.43, 31 .90, 31 .59, 29.75, 29.70, 29.65, 29.49, 29.38, 29.27, 28.63, 28.60, 22.67, 15.41 , 15.32, 14.25, 14.18, 14.14, 14.1 1 ; MS [ES+] m/z 623.3 [M+H]+

Reference： [1]Current Patent Assignee: CARDIFF UNIVERSITY - WO2019/64012, 2019, A1 Location in patent: Page/Page column 50-51

17
[ 383-63-1 ]
[ 162359-56-0 ]
[ 2714572-37-7 ]

Yield	Reaction Conditions	Operation in experiment
70.6%	Stage #1: fingolimod hydrochloride With triethylamine In ethanol at 20℃; for 0.416667h; Stage #2: ethyl trifluoroacetate, In ethanol for 24h;	Synthesis: FTY-TFA (2). Fingolimod.HCl (1.00 g, 2.9 mmol) was dissolved in 150 mL of dehydrated ethanol at room temperature. Triethylamine (1.00 mL, 7.25 mmol) was added. The mixture was stirred for 25 min, followed by the addition of ethyl trifluoroacetate (0.450 mL, 3.7 mmol) and further stirring for 24 h. The solvent was removed in vacuo and the product was separated by silica gel column chromatography (EtoAc:Hex). Yield 70.6%. 1H NMR (600 MHz, DMSO-d6, 25° C.), δ 8.05 (s, 1H), 7.08 (m, 4H), 4.85 (t, 2H), 3.69 (dd, 2H), 3.55 (m, 2H), 2.49 (m, 4H), 1.92 (m, 2H), 1.54 (m, 2H), 1.27 (m, 10H), 0.87 (t, 3H). 13C NMR (600 MHz, DMSO-d6, 25° C.), 5140.03, 139.85, 128.65, 128.46, 62.16, 60.07, 36.96, 34.69, 31.55, 31.24, 31.03, 28.80, 28.64, 28.31, 22.05, 13.91 (ESI) calcd. for C21H32F3NO3 [M+Na]+ 426.459, found 426.211.

Reference： [1]Current Patent Assignee: UNIVERSITY OF CALIFORNIA - US2021/212966, 2021, A1 Location in patent: Paragraph 0101

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