[ CAS No. 1306760-87-1 ] {[proInfo.proName]}

Name: 1306760-87-1|(S)-5-(3-(1-((2-Hydroxyethyl)amino)-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile|98%
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Quality Control of [ 1306760-87-1 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 1306760-87-1 ]

CAS No. :	1306760-87-1	MDL No. :	MFCD28386168
Formula :	C₂₃H₂₄N₄O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRVDGNKRPOAQTN-FQEVSTJZSA-N
M.W :	404.46	Pubchem ID :	52938427
Synonyms :	RPC-1063	Chemical Name :	(S)-5-(3-(1-((2-Hydroxyethyl)amino)-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile

Calculated chemistry of [ 1306760-87-1 ]

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.19
TPSA :	104.2 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0237 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00492 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.35
Solubility :	0.0000179 mg/ml ; 0.0000000443 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

Safety of [ 1306760-87-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1306760-87-1 ]

* 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 [ 1306760-87-1 ]

[ 1306760-87-1 ] Synthesis Path-Downstream 1~18

1
[ 60899-34-5 ]
5-[3-[(1S)-1-[(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(propan-2-yloxy)benzonitrile [ No CAS ]

Reference： [1]Patent: WO2016/164180,2016,A1
[2]Patent: WO2019/58290,2019,A1

2
[ 1306763-73-4 ]
[ 1306760-87-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1.1: hydrogenchloride / methanol; 1,4-dioxane / 1.5 h / 20 °C 2.1: triethylamine / dichloromethane / 1.5 h / 0 - 20 °C 3.1: sodium hydride / N,N-dimethyl-formamide / 2 h / 0 - 20 °C 3.2: 3 h / 20 °C 4.1: triethylamine; hydroxylamine hydrochloride / ethanol / 2 h / 85 °C 5.1: 1,2-dichloro-ethane; benzotriazol-1-ol / N,N-dimethyl-formamide / 1.5 h / 20 - 85 °C 6.1: hydrogenchloride / 1,4-dioxane / 6 h / 20 °C 6.2: 2 h / 20 °C
	Multi-step reaction with 4 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2.1: triethylamine; hydroxylamine hydrochloride / ethanol / 6 h / 25 - 50 °C / Inert atmosphere 3.1: triethylamine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / toluene / 20 - 90 °C / Inert atmosphere 3.2: 1 h / 0 - 90 °C 4.1: water; dichloromethane
	Multi-step reaction with 5 steps 1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2: triethylamine; hydroxylamine hydrochloride / ethanol / 6 h / 25 - 50 °C / Inert atmosphere 3: triethylamine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / toluene / 20 - 90 °C / Inert atmosphere 4: hydrogenchloride / isopropyl alcohol / 2 h / 0 - 20 °C 5: water; dichloromethane

Multi-step reaction with 5 steps 1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 0 - 20 °C / Inert atmosphere 2: triethylamine; hydroxylamine hydrochloride / ethanol / 6 h / 25 - 50 °C / Inert atmosphere 3: triethylamine; 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide / toluene / 20 - 90 °C / Inert atmosphere 4: hydrogenchloride / isopropyl alcohol / 2 h / 0 - 50 °C 5: water; dichloromethane

Reference： [1]Current Patent Assignee: TEVA PHARMACEUTICAL INDUSTRIES LTD. - WO2016/164180, 2016, A1
[2]Current Patent Assignee: SERVIER MONDE - WO2018/215807, 2018, A1
[3]Current Patent Assignee: SERVIER MONDE - WO2018/215807, 2018, A1
[4]Current Patent Assignee: SERVIER MONDE - WO2018/215807, 2018, A1

3
[ 1306763-63-2 ]
[ 1306760-87-1 ]

Yield	Reaction Conditions	Operation in experiment
41%	Stage #1: tert-butyl(1S)-4-[5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl-N-[2-[(tert-butyldimethylsilyl)oxy]ethyl]carbamate With hydrogenchloride In 1,4-dioxane at 20℃; for 6h; Stage #2: With triethylamine In 1,4-dioxane; dichloromethane at 20℃; for 2h;	1.9 Preparation of 5-[3-[(1S)-1-[(2-hydroxyethyl)aminoj -2,3-dihydro- 1H-inden-4-ylj- 1,2,4- oxadiazol-5-ylj -2-(propan-2-yloxy)benzonitrile To a solution of tert-butyl N-[2-[(tert- butyldimethylsilyl)oxy]ethyl]-N-[(lS)-4-[5-[3-cyano-4-(propan-2-yloxy)phenyl]-l,2,4- oxadiazol-3-yl]-2,3-dihydro-lH-inden-l-yl]carbamate (500 mg, 0.81 mmol, 1.00 equiv) was added HCI (4M in dioxane)(10 mL). The resulting solution was stirred at room temperature for 6 h. The solid was filtered out and dissolved in DCM (10 mL). To this was added triethylamine (245 mg, 2.43 mmol, 3.00 equiv). The resulting solution was stirred for 2 h at room temperature and then washed by water (2 x 20 mL). The organic layers were dried over anhydrous sodium sulfate and concentrated under vacuum. The crude product was purified by Prep-SFC with the following conditions : Column: Phenomenex Lux 5u Cellulose-4, AXIA Packed, 250*21.2mm, 5um; Mobile Phase A: CO2:50, Mobile Phase B: MeOH(0.2%DEA):50; Flow rate: 50mL/min; 220 nm; RT: 6.12 to afford 133.6 mg (41%) of 5-[3-[(lS)-l-[(2-hydroxyethyl)amino]-2,3-dihydro-lH-inden-4-yl]-l,2,4-oxadiazol-5-yl]-2- (propan-2-yloxy)benzonitrile as a white solid. 1H NMR (300 MHz, CDCh) δ 8.43-8.27 (m, 2H), 8.11-8.01 (m, 1H), 7.52 (d, J = 7.5 Hz, 1H), 7.37 (t, J = 7.6 Hz, 1H), 7.12 (d, J = 9.0 Hz, 1H), 4.80 (m, 1H), 4.33 (m, 1H), 3.77-3.60 (m, 2H), 3.44 (m, 1H), 3.26-3.09 (m, 1H), 3.01-2.83 (m, 2H), 2.51 (m, 1H), 2.21 (brs, 2H), 1.91 (m, 1H), 1.48 (d, J = 6.0 Hz, 6H). LC-MS: m/z = 405[M+H]+.

Reference： [1]Current Patent Assignee: TEVA PHARMACEUTICAL INDUSTRIES LTD. - WO2016/164180, 2016, A1 Location in patent: Paragraph 00163

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Yield	Reaction Conditions	Operation in experiment
98.36%	With sodium hydroxide In water	9 To a slurry solution of 2.0 gm of Formula 1 hydrochloride salt and 20 ml of water, 4M sodium hydroxide solution was added to get pH~8-9. The product was extracted with dichloromethane. The organic layer was washed with water and concentrated. The product was isolated in heptane and dried to obtain off-white solid of Formula 1 (1.8 gm, 98.36% yield) with HPLC Purity 99.85%, Chiral HPLC Purity (S) 100% & SOR -31.0° (c=0.1 in MeOH at 25°C)MR: 134.2-135.9°C; IR (KBr, cm-1): 3291, 2926, 2230, 1616, 1284, 1101, 1045, 763; 1H-NMR(DMSO-d6): δ 8.51-8.50 (d, 1H, J=2.0Hz), 8.42-8.39 (dd, 1H, J=8.9, 2.0Hz), 7.99-7.97 (d, 1H, J=7.6Hz), 7.57-7.54 (m, 1H), 7.44-7.40 (t, 1H, J=7.6Hz), 5.00-4.95 (m, 1H), 4.51-4.49 (t, 1H, J=5.3Hz, D2O exchangeable), 4.25- 4.22 (t, 1H, J=6.6Hz), 3.52-3.47 (q, 2H, J=5.6Hz), 3.32-3.29 (m,lH), 3.09-3.05 (m, 1H), 2.70-2.66 (m, 2H), 2.39-2.35 (m, 1H), 1.85-1.81 (m, 1H), 1.40-1.38 (d, 6H, J=6.0Hz);13C-NMR(CDCl3): 173.44, 168.81, 162.90, 147.94, 143.45, 134.45, 134.15, 127.67 (2C), 127.78, 116.45, 115.72, 115.28, 102.89, 72.98, 62.86, 61.36, 49.59, 33.10, 31.90, 21.94 (2C); MS (m/z): 405.1 [M+l]+.
	In dichloromethane; water	6 Example 6: The production of the Form I polymorph of ozanimod base: 3.60 g raw ozanimod hydrochloride is suspended in a mixture of 58 ml dichloromethane and 35 ml water, while stirring 9 ml 2M NaHCO3 solution is added drop by drop. The phases are separated, and the organic phase is evaporated until dry. The 1.85 g raw ozanimod base obtained in this way is suspended in 36 mlacetonitrile. The mixture is kept at boiling point until a homogenous solution is obtained. The solution is boiled for 5 minutes with 0.2 g active carbon, then filtered. The crystal mass precipitating from the filtrate is heated back up to the boiling point of the solvent, then the solution obtained in this way is left to cool to room temperature. Then maintaining it at a temperature between 0-5 °C the mixture is stirred for a further 1 hour. Following this the mixtureis filtered, and the crystals washed with 2x3 ml cold acetonitrile. In this way 1.51 g Form I polymorph crystalline product is obtained, the x-ray powder diffraction lines of which are summarised in the following table:
	With sodium carbonate In water at 28 - 50℃; for 2h;	6 Example 6: Preparation of Ozanimod Form B Ozanimod hydrochloride, form 1(1 g) was suspended in water (30 ml), followed by addition of Na2CO3 (0.25 g). Then the suspension was heated up to the temperature of 50°C, during 30 mm., and stirred for 60 mm at 50°C. It was further cooled down to 28°C during 30 mm. At this temperature CH2C12 (50 ml) was added and the suspension was stirred for 60 mm., cooled down to temperature 5°C during 30 mm. and stirred for additional 60 mm. Then the suspension was given to the separatory funnel and two layers were separated, the lower phase, methylene chloride layer was evaporated until dryness at 50°C for 10 hours in hot air dryer. Then, the sample was analyzed by PXRD. According to XRD, Ozanimod form B was obtained, PXRD pattern is shown in Figure 5.

With sodium hydroxide In methanol at 20℃; for 12h;

1 Preparation of Form CS1 of Ozanimod: About 2.0 g of ozanimod hydrochloride was added into a 150-mL glass vial followed by adding 100 mL of methanol to form a suspension at room temperature. The suspension became clear after 7.0 mL of sodium hydroxide solution (32 mg/mL) was added dropwise. And then, white solid precipitated out after stirring at room temperature for 12 hours. The suspension was centrifuged and dried to isolate solid.

Reference： [1]Current Patent Assignee: SUVEN LIFE SCIENCES LIMITED - WO2019/58290, 2019, A1 Location in patent: Page/Page column 24
[2]Current Patent Assignee: SERVIER MONDE - WO2018/215807, 2018, A1 Location in patent: Page/Page column 31; 32
[3]Current Patent Assignee: TEVA PHARMACEUTICAL INDUSTRIES LTD. - WO2019/94409, 2019, A1 Location in patent: Paragraph 00115
[4]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - US2019/337908, 2019, A1 Location in patent: Paragraph 0178; 0180

5
[ 2413361-76-7 ]
[ 1306760-87-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; ethanol at 25 - 85℃; for 2h;	1.ii-3.ii Step-ii: Sodium borohydride (3.0 moles) was added to the suspension of compound of (S)-5-(3- (aminoethanoic acid ethyl ester-2, 3-dihydro- lH-inden-4-yl)- 1,2, 4-oxadiazol-5-yl)-2- isopropoxy-benzonitrile in ethanol (10 volumes) at 25-35°C and maintained the reaction for 2 hrs at 75-85°C. After completion of reaction 10% aqueous acetic acid (10 volumes) and MTBE were added to the reaction mixture at 25-35°C. The pH of the aqueous layer was ad justed to about 9.0 with 8 % aq. K2C03solution. The reaction mass was stirred for 1.0 hr and filtered the solid material. Wet solid was treated with acetonitrile at 25-35° for 1.0 hr. The solid was filtered and further treated with toluene to afford Ozanimod.1H-NMR (500MHz, DMSO-d6) d (ppm):d 8.47 (d, J:2.8 Hz, 1H), d 8.38 (dd, J:9.0 Hz, 1H), d 7.96 (d, J:7.68 Hz, 1H), d 7.54 (m, 2H), d 7.40 (t, J:7.6 Hz, 1H), d4.96 (m, 1H), d 4.53 (s, 1H), d 4.22 (t, J:6.5 Hz, 1H), d 3.49 (t, J:5.5 Hz, 2H), d 3.31 (td, J:8.6 Hz, 1H), d 3.05 (m, 1H), d 2.67 (td, JT2.2, J2: 6.2 Hz, 2H), 2.36 (dq, J: 12.1 , J2: 3.7 Hz, 1H), d 2.01 (s, 1H), d 1.82 (m, 1H), d 1.38 (d, J:6.2 Hz, 6H).13C-NMR (125MHZ, DMSO-d6) d (ppm):d 172.9, 168.3, 162.4, 174.5, 142.9, 134.4, 133.6, 127.1, 126.7, 122.3, 115.9, 115.2, 114.7, 102.4, 72.5, 62.4, 60.9, 49.2, 32.6, 31.4, 21.5

Reference： [1]Current Patent Assignee: BRIDGEPOINT GROUP PLC - WO2020/53334, 2020, A1 Location in patent: Page/Page column 18-20

6
[ 1306760-87-1 ]
[ 1618636-37-5 ]

Yield	Reaction Conditions	Operation in experiment
96%	With hydrogenchloride In methanol at 5 - 45℃; for 3h;	20 Example 20 Preparation of Ozanimod hydrochloride. To a dispersion of Ozanimod (9.8 g, 24.8 mmol) in methanol (142 ml.) cooled to 5 °C, a 10% (w/w) solution of hydrogen chloride in methanol (13.3 g, 36.4 mmol) was added. The mixture was heated to 45 °C and maintained under stirring for 2 hours. Then it was slowly cooled to 25 °C and maintained under stirring at the same temperature for 1 hour. The resulting solid was filtered, washed with methanol and dried under reduced pressure so as to provide 10.3 g of the title compound (yield: 96%) with spectral data in accordance with those reported in paragraph [0372] of WO 2011/060392.

Reference： [1]Current Patent Assignee: GRUPO INSUD - WO2020/64818, 2020, A1 Location in patent: Page/Page column 63

7
[ 2251699-84-8 ]
[ 141-43-5 ]
[ 1306760-87-1 ]

Yield	Reaction Conditions	Operation in experiment
90%	With formic acid; C₃-[(S,S)-teth-TrisDPEN RuCl]; triethylamine In 2,2,2-trifluoroethanol at 50℃; for 24h; enantioselective reaction;
> 99 % ee	With formic acid/triethylamine complex 5:2; (S,S)-teth-TrisDPEN RuCl In 2,2,2-trifluoroethanol at 25 - 50℃; for 24h;	21; 22 Example 21 Preparation of Ozanimod, (S) enantiomer of the compound of formula (7) wherein R² is NH, R¹⁰ is -CH2OH and R¹ is a 1 ,2,4-oxadiazole, said 1 ,2,4-oxadiazole being attached to the bicycle via carbon 3 and substituted in position 5 with a 3’-cyano-4’-isopropoxyphenyl group. To a dispersion of 2-isopropoxy-5-(3-(1-oxo-2,3-dihydro-1 /-/-inden-4-yl)-1 ,2,4-oxadiazol-5- yl)benzonitrile (50 mg, 0.14 mmol) in 2,2,2-trifluoroethanol (1 ml_), C3-[(S,S)-teth-TrisDPEN RuCI] (2.0 mg, 0.0028 mmol), 2-aminoethanol (17.0 mg, 0.28 mmol) and formic acid triethylamine complex 5:2 (60.2 mg, 0.70 mmol) were added under stirring at 25 °C. The mixture was maintained under stirring at 50 °C until complete conversion (about 24 hours), then it was cooled to 20-25 °C and diluted with methanol. An aliquot of the mixture was analysed by HPLC according to the method described in paragraph [0372] of WO 2011/060392 showing an enantiomeric excess (ee) > 99%.

Reference： [1]Cianferotti, Claudio; Barreca, Giuseppe; Bollabathini, Venkatesh; Carcone, Luca; Grainger, Damian; Staniland, Samantha; Taddei, Maurizio [European Journal of Organic Chemistry, 2021, vol. 2021, # 12, p. 1924 - 1930]
[2]Current Patent Assignee: GRUPO INSUD - WO2020/64818, 2020, A1 Location in patent: Page/Page column 63-64

8
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[ 1306760-87-1 ]

Yield	Reaction Conditions	Operation in experiment
96%	With formic acid; C₃-[(S,S)-teth-TrisDPEN RuCl]; ethanolamine; triethylamine In 2,2,2-trifluoroethanol at 50℃; for 24h; enantioselective reaction;
99 % ee	With formic acid/triethylamine complex 5:2; (S,S)-teth-MtsDPEN RuCl In 2,2,2-trifluoroethanol at 25 - 50℃; for 24h;	12; 13; 14; 15; 16; 23 Example 12 Preparation of Ozanimod, (S) enantiomer of the compound of formula (7) wherein R² is NH, R¹⁰ is -CH2OH and R¹ is a 1 ,2,4-oxadiazole, said 1 ,2,4-oxadiazole being attached to the bicycle via carbon 3 and substituted in position 5 with a 3’-cyano-4’-isopropoxyphenyl group. To a dispersion of 5-(3-(1 -((2-hydroxyethyl)imino)-2,3-dihydro-1 /-/-inden-4-yl)-1 ,2,4- oxadiazol-5-yl)-2-isopropoxybenzonitrile (50 mg, 0.12 mmol) in 2,2,2-trifluoroethanol (1 ml_), C3-[(S,S)-teth-MtsDPEN RuCI] (1 .6 mg, 0.0025 mmol) and formic acid triethylamine complex 5:2 (53.7 mg, 0.62 mmol) were added under stirring at 25 °C. The mixture was maintained under stirring at 50 °C until complete conversion (about 24 hours), then it was cooled to 20-25 °C and diluted with methanol. An aliquot of the mixture was analysed by HPLC according to the method described in paragraph [0372] of WO 201 1/060392 showing an enantiomeric excess (ee) = 99%.

9
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[ 1306760-86-0 ]
[ 1306760-87-1 ]

Yield	Reaction Conditions	Operation in experiment
88 % ee	With formic acid/triethylamine complex 5:2; (S,S)-teth-TsDPEN RuCl In 2,2,2-trifluoroethanol at 25 - 50℃; for 24h;	17; 18; 19 Example 17 Preparation of Ozanimod, (S) enantiomer of the compound of formula (7) wherein R² is NH, R¹⁰ is -CH2OH and R¹ is a 1 ,2,4-oxadiazole, said 1 ,2,4-oxadiazole being attached to the bicycle via carbon 3 and substituted in position 5 with a 3’-cyano-4’-isopropoxyphenyl group. To a dispersion of 5-(3-(1-((2-hydroxyethyl)imino)-2,3-dihydro-1 /-/-inden-4-yl)-1 ,2,4- oxadiazol-5-yl)-2-isopropoxybenzonitrile (50 mg, 0.12 mmol) in 2,2,2-trifluoroethanol (1 ml_), C3-[(S,S)-teth-TsDPEN RuCI] (1.5 mg, 0.0025 mmol) and formic acid triethylamine complex 5:2 (53.7 mg, 0.62 mmol) were added under stirring at 25 °C. The mixture was maintained under stirring at 50 °C until complete conversion (about 24 hours), then it was cooled to 20-25 °C and diluted with methanol. An aliquot of the mixture was analysed by HPLC according to the method described in paragraph [0372] of WO 2011/060392 showing an enantiomeric excess (ee) = 88%.
	With formic acid; C₃-[(S,S)-teth-TrisDPEN RuCl]; ethanolamine; triethylamine In 2,2,2-trifluoroethanol at 50℃; for 24h; Overall yield = 93 percent; Optical yield = 84 percent ee; enantioselective reaction;
86 % ee	With formic acid; C₃-[(R,R)-teth-TrisDPEN RuCl]; ethanolamine; triethylamine In 2,2,2-trifluoroethanol at 50℃; for 24h; Overall yield = 91 percent; enantioselective reaction;

Reference： [1]Current Patent Assignee: GRUPO INSUD - WO2020/64818, 2020, A1 Location in patent: Page/Page column 61-63
[2]Cianferotti, Claudio; Barreca, Giuseppe; Bollabathini, Venkatesh; Carcone, Luca; Grainger, Damian; Staniland, Samantha; Taddei, Maurizio [European Journal of Organic Chemistry, 2021, vol. 2021, # 12, p. 1924 - 1930]
[3]Cianferotti, Claudio; Barreca, Giuseppe; Bollabathini, Venkatesh; Carcone, Luca; Grainger, Damian; Staniland, Samantha; Taddei, Maurizio [European Journal of Organic Chemistry, 2021, vol. 2021, # 12, p. 1924 - 1930]

10
[ 1306760-87-1 ]
[ 2245267-84-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sulfuric acid In 2-methyltetrahydrofuran at 20 - 90℃; for 1.5h;	10 General procedure: 30 mg of ozaninod were suspended in 4.5 ml of 2-methyl tetrahydrofurane and the mixture was heated to 85°C. Corresponding acid was added. The molar ratio between ozanomid and the acid was 1 : 1.05. The mixture was heated to 90°C and stirred at this temperature for 30 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtered mass was washed with 0.5 ml of cold 2-methyl tetrathydrofurane and dried to provide the relevant ozanimod salt. The yields of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-25

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[ 1306760-87-1 ]
[ 2245267-82-5 ]

Yield	Reaction Conditions	Operation in experiment
	With phosphoric acid In isopropyl alcohol at 20 - 90℃; for 1.25h;	9 Example 9: Salts of ozanimod prepared from isopropanol General procedure: Ozanimod salts selected from salts with sulfuric acid or citric acid or formic acid or benzoic acid or acetic acid or oxalic or H3PO4 or hydrochloric acid were prepared by following procedure: 20 mg of ozaninod were suspended in 0.6 ml of isopropanol and the mixture was heated to 85°C. Corresponding acid was added to the mixture. The molar ratio between ozanomid and the acid was 1: 1.05. The mixture was heated to 90°C and stirred at this temperature for 15 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtrated mass was washed with 0.1 ml of cold isopropanol and dried to provide the relevant ozanimod salt. The yield of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-23

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[ 1306760-87-1 ]
[ 1618636-37-5 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In isopropyl alcohol at 20 - 90℃; for 1.25h;	9 Example 9: Salts of ozanimod prepared from isopropanol General procedure: Ozanimod salts selected from salts with sulfuric acid or citric acid or formic acid or benzoic acid or acetic acid or oxalic or H3PO4 or hydrochloric acid were prepared by following procedure: 20 mg of ozaninod were suspended in 0.6 ml of isopropanol and the mixture was heated to 85°C. Corresponding acid was added to the mixture. The molar ratio between ozanomid and the acid was 1: 1.05. The mixture was heated to 90°C and stirred at this temperature for 15 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtrated mass was washed with 0.1 ml of cold isopropanol and dried to provide the relevant ozanimod salt. The yield of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-25

13
[ 1306760-87-1 ]
[ 77-92-9 ]
[ 2243794-04-7 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol at 20 - 90℃; for 1.25h;	9 Example 9: Salts of ozanimod prepared from isopropanol General procedure: Ozanimod salts selected from salts with sulfuric acid or citric acid or formic acid or benzoic acid or acetic acid or oxalic or H3PO4 or hydrochloric acid were prepared by following procedure: 20 mg of ozaninod were suspended in 0.6 ml of isopropanol and the mixture was heated to 85°C. Corresponding acid was added to the mixture. The molar ratio between ozanomid and the acid was 1: 1.05. The mixture was heated to 90°C and stirred at this temperature for 15 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtrated mass was washed with 0.1 ml of cold isopropanol and dried to provide the relevant ozanimod salt. The yield of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-24

14
[ 64-18-6 ]
[ 1306760-87-1 ]
[ 2437277-34-2 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol at 20 - 90℃; for 1.25h;	9 Example 9: Salts of ozanimod prepared from isopropanol General procedure: Ozanimod salts selected from salts with sulfuric acid or citric acid or formic acid or benzoic acid or acetic acid or oxalic or H3PO4 or hydrochloric acid were prepared by following procedure: 20 mg of ozaninod were suspended in 0.6 ml of isopropanol and the mixture was heated to 85°C. Corresponding acid was added to the mixture. The molar ratio between ozanomid and the acid was 1: 1.05. The mixture was heated to 90°C and stirred at this temperature for 15 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtrated mass was washed with 0.1 ml of cold isopropanol and dried to provide the relevant ozanimod salt. The yield of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-24

15
[ 1306760-87-1 ]
[ 65-85-0 ]
[ 2243794-10-5 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol at 20 - 90℃; for 1.25h;	9 Example 9: Salts of ozanimod prepared from isopropanol General procedure: Ozanimod salts selected from salts with sulfuric acid or citric acid or formic acid or benzoic acid or acetic acid or oxalic or H3PO4 or hydrochloric acid were prepared by following procedure: 20 mg of ozaninod were suspended in 0.6 ml of isopropanol and the mixture was heated to 85°C. Corresponding acid was added to the mixture. The molar ratio between ozanomid and the acid was 1: 1.05. The mixture was heated to 90°C and stirred at this temperature for 15 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtrated mass was washed with 0.1 ml of cold isopropanol and dried to provide the relevant ozanimod salt. The yield of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-25

16
[ 1306760-87-1 ]
[ CAS Unavailable ]
[ 2437277-35-3 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol at 20 - 90℃; for 1.25h;	9 Example 9: Salts of ozanimod prepared from isopropanol General procedure: Ozanimod salts selected from salts with sulfuric acid or citric acid or formic acid or benzoic acid or acetic acid or oxalic or H3PO4 or hydrochloric acid were prepared by following procedure: 20 mg of ozaninod were suspended in 0.6 ml of isopropanol and the mixture was heated to 85°C. Corresponding acid was added to the mixture. The molar ratio between ozanomid and the acid was 1: 1.05. The mixture was heated to 90°C and stirred at this temperature for 15 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtrated mass was washed with 0.1 ml of cold isopropanol and dried to provide the relevant ozanimod salt. The yield of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-23

17
[ 1306760-87-1 ]
[ 144-62-7 ]
[ 2437277-36-4 ]

Yield	Reaction Conditions	Operation in experiment
	In isopropyl alcohol at 20 - 90℃; for 1.25h;	9 Example 9: Salts of ozanimod prepared from isopropanol General procedure: Ozanimod salts selected from salts with sulfuric acid or citric acid or formic acid or benzoic acid or acetic acid or oxalic or H3PO4 or hydrochloric acid were prepared by following procedure: 20 mg of ozaninod were suspended in 0.6 ml of isopropanol and the mixture was heated to 85°C. Corresponding acid was added to the mixture. The molar ratio between ozanomid and the acid was 1: 1.05. The mixture was heated to 90°C and stirred at this temperature for 15 minutes. The mixture was cooled to 20°C and stirred at this temperature for 60 minutes. The mixture was filtrated and the filtrated mass was washed with 0.1 ml of cold isopropanol and dried to provide the relevant ozanimod salt. The yield of preparation (% of theoretical yield, based on starting ozanimod) and XRPD data are summarized in following table.

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 22-23

18
[ 1306762-32-2 ]
[ 1306760-87-1 ]

Yield	Reaction Conditions	Operation in experiment
64%	With Trimethylsilanol; potassium trimethylsilonate In tetrahydrofuran; 2-methyltetrahydrofuran at 60℃; for 1h;	1; 4 Example 1: Preparation of 5-[3-[l(S)-(2-Hydroxyethylamino)-2, 3-dihydro- 1H- inden-4-yl]-l,2,4-oxadiazol-5-yl]-2-isopropoxybenzonitrile (ozanimod free base) 5 g of (S)-2-isopropoxy-5-(3-(l-(2-oxooxazolidin-3-yl)-2,3-dihydro-lH-inden-4-yl)- l,2,4-oxadiazol-5-yl)benzonitrile was dissolved in 32.6 ml of 2-methyltetrahydrofuran, followed by addition of 12.9 ml of trimethylsilanol and 17.4 ml of solution of potassium trimethylsilanoate in tetrahydrofurane (THF) (2 mol/1 solution). The mixture was heated at 60°C and stirred at this temperature for one hour. Afterwards, 50 ml of water, 2 ml of acetic acid and 50 ml of nBuOAc were added. The mixture was stirred for 5 min. and filtered. The filtrate was heated back to 70°C and organic phase was separated. Water phase was extracted with additional 50 ml of nBuOAc at 70°C. Combined organic phases were heated back to 70°C and concentrated to half of volume.
	With Trimethylsilanol; potassium trimethylsilonate In tetrahydrofuran at 60℃; for 1h;	7; 8 Example 7: 5-[3-[l(S)-(2-Hydroxyethylamino)-2,3-dihydro-lH-inden-4-yl]-l,2,4- oxadiazol-5-yl]-2-isopropoxybenzonitrile (ozanimod) 1 g of (S)-2-isopropoxy-5-(3-(l-(2-oxooxazolidin-3-yl)-2,3-dihydro-lH-inden-4-yl)- l,2,4-oxadiazol-5-yl)benzonitrile was dissolved in 6.5 ml of tetrahydrofurane, followed by addition of 1.5 ml of trimethylsilanol and 3.5 ml of solution of potassium trimethylsilanoate in THF (2 mol/1 solution). The mixture was heated at 60°C and stirred at this temperature for one hour. 10 ml of water was added. The mixture was stirred at 50 - 60°C until complete dissolution followed by addition of 10 ml of isopropylacetate. The mixture was stirred at the same temperature for additional 10 min and filtered over celite pad. The filtrate was heated to 60°C. The phases were separated. Water phase was extracted with 8 ml of isopropylacetate. Combined organic phases were then evaporated to dryness to give title compound (0.85 g, 90% of the theoretical yield, HPLC IN purity 92%).

Reference： [1]Current Patent Assignee: BC PARTNERS LLP - WO2021/9306, 2021, A1 Location in patent: Page/Page column 9-10
[2]Current Patent Assignee: BC PARTNERS LLP - WO2020/115200, 2020, A1 Location in patent: Page/Page column 21-22

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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P222	Do not allow contact with air.
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P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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Disposal
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 1306760-87-1 ] {[proInfo.proName]}

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[ 1306760-87-1 ] Synthesis Path-Downstream 1~18

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