[ CAS No. 1032823-75-8 ] {[proInfo.proName]}

Name: 1032823-75-8|3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole|98+%
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SKU: A142714
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Quality Control of [ 1032823-75-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1032823-75-8 ]

SDS Specification

Alternatived Products of [ 1032823-75-8 ]

Product Details of [ 1032823-75-8 ]

CAS No. :	1032823-75-8	MDL No. :	MFCD18385004
Formula :	C₂₃H₂₈N₄O₄S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYJRTVVIBJSSKN-UHFFFAOYSA-N
M.W :	456.56	Pubchem ID :	24996872
Synonyms :		Chemical Name :	3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole

Calculated chemistry of [ 1032823-75-8 ]

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	125.47
TPSA :	106.8 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.73
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00345 mg/ml ; 0.00000755 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000518 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000308 mg/ml ; 0.0000000675 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

Safety of [ 1032823-75-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1032823-75-8 ]

* 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.

Upstream synthesis route of [ 1032823-75-8 ]
Downstream synthetic route of [ 1032823-75-8 ]

[ 1032823-75-8 ] Synthesis Path-Upstream 1~4

1
[ 1032825-19-6 ]
[ 1032825-20-9 ]
[ 1032823-75-8 ]

Yield	Reaction Conditions	Operation in experiment
84%	With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 20 h;	A mixture of {1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}methyl methanesulfonate (82.3 g, 271 mmol), 6-[4-(methylsulfonyl)phenyl]-3-pyridinol (71.0 g, 285 mmol), powdered potassium carbonate (118 g, 855 mmol) and N,N-dimethylformamide (750 mL) was mechanically stirred and heated at 80° C. under nitrogen for 20 h. The reaction was cooled to ambient temperature, poured onto ice water (3 L) and allowed to stand for 1 h. The resulting solid was filtered, rinsed with water (2.x.500 mL) and air-dried. The solid was taken up in dichloromethane (300 mL) and methanol (500 mL). The dichloromethane was slowly removed via rotovap at 55° C. The methanol solution was allowed to stand at ambient temperature for 16 h. The resulting crystalline solid was filtered, rinsed with cold methanol and dried under vacuum at 60° C. for 18 h to afford the desired product (105.7 g, 84percent) as a light tan solid. ¹H NMR (400 MHz, CDCl₃): δ 8.41 (d, 1H, J=2.8 Hz), 8.13 (d, 2H, J=8.6 Hz), 8.01 (d, 2H, J=8.6 Hz), 7.74 (d, 1H, J=8.7 Hz), 7.29 (dd, 1H, J_a=8.7 Hz, J_b=3.0 Hz), 4.24 (d, 2H, J=13.1 Hz), 3.95 (d, 2H, J=6.2 Hz), 3.17-3.04 (m, 5H), 2.94-2.84 (m, 1H), 2.11 (bs, 1H), 1.97 (d, 2H, J=12.6 Hz), 1.54-1.42 (m, 2H), 1.29 (d, 6H, J=7.0 Hz); LRMS (ESI), m/z 457 (M+H).

Reference： [1] Patent: US2010/29650, 2010, A1, . Location in patent: Page/Page column 50

2
[ 1032825-20-9 ]
[ 1032824-92-2 ]
[ 1032823-75-8 ]

Reference： [1] Patent: US2010/29650, 2010, A1, . Location in patent: Page/Page column 82

3
[ 1032824-92-2 ]
[ 1032823-75-8 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 8, p. 1469 - 1475

4
[ 6457-49-4 ]
[ 1199-49-1 ]
[ 1032823-75-8 ]

Reference： [1] Organic Process Research and Development, 2016, vol. 20, # 8, p. 1469 - 1475

[ 1032823-75-8 ] Synthesis Path-Downstream 1~6

1
[ 1032825-20-9 ]
[ 1032824-92-2 ]
[ 1032823-75-8 ]

Yield	Reaction Conditions	Operation in experiment
	With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 4h;	Diisopropyl azodicarboxylate (0.175 mL, 0.89 mmol) was added dropwise to a solution of 6-[4-(methylsulfonyl)phenyl]-3-pyridinol (150 mg, 0.59 mmol), {1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}methanol (prepared as in Example 20, Steps 1-3, 200 mg, 0.89 mmol), PPh3 (233 mg, 0.89 mmol), and THF (10 mL) at ambient temperature. The mixture was stirred at ambient temperature for 4 h. The mixture was concentrated, and the resulting crude was purified by reverse-phase preparative HPLC using a CH3CN:H2O gradient (10:90 to 100:0) with 0.05% TFA as a modifier, then taken up in CH2Cl2 and free-based with saturated NaHCO3 (aq) to give 5-[({1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}methyl)oxy]-2-[4-(methylsulfonyl)phenyl]pyridine (220 mg) as a white solid

Reference： [1]Patent: US2010/29650,2010,A1 .Location in patent: Page/Page column 82

3
[ 1032825-19-6 ]
[ 1032825-20-9 ]
[ 1032823-75-8 ]

Yield	Reaction Conditions	Operation in experiment
84%	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 20h;	A mixture of {1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}methyl methanesulfonate (82.3 g, 271 mmol), 6-[4-(methylsulfonyl)phenyl]-3-pyridinol (71.0 g, 285 mmol), powdered potassium carbonate (118 g, 855 mmol) and N,N-dimethylformamide (750 mL) was mechanically stirred and heated at 80 C. under nitrogen for 20 h. The reaction was cooled to ambient temperature, poured onto ice water (3 L) and allowed to stand for 1 h. The resulting solid was filtered, rinsed with water (2×500 mL) and air-dried. The solid was taken up in dichloromethane (300 mL) and methanol (500 mL). The dichloromethane was slowly removed via rotovap at 55 C. The methanol solution was allowed to stand at ambient temperature for 16 h. The resulting crystalline solid was filtered, rinsed with cold methanol and dried under vacuum at 60 C. for 18 h to afford the desired product (105.7 g, 84%) as a light tan solid. 1H NMR (400 MHz, CDCl3): delta 8.41 (d, 1H, J=2.8 Hz), 8.13 (d, 2H, J=8.6 Hz), 8.01 (d, 2H, J=8.6 Hz), 7.74 (d, 1H, J=8.7 Hz), 7.29 (dd, 1H, Ja=8.7 Hz, Jb=3.0 Hz), 4.24 (d, 2H, J=13.1 Hz), 3.95 (d, 2H, J=6.2 Hz), 3.17-3.04 (m, 5H), 2.94-2.84 (m, 1H), 2.11 (bs, 1H), 1.97 (d, 2H, J=12.6 Hz), 1.54-1.42 (m, 2H), 1.29 (d, 6H, J=7.0 Hz); LRMS (ESI), m/z 457 (M+H).

Reference： [1]Patent: US2010/29650,2010,A1 .Location in patent: Page/Page column 50

4
[ 1032823-75-8 ]
[ 1032824-54-6 ]

Yield	Reaction Conditions	Operation in experiment
65%	With hydrogenchloride; In tetrahydrofuran; 1,4-dioxane; at 20℃;	A mixture of the resulting white solid (50 mg, 0.11 mmol) in THF (3 mL) was stirred at ambient temperature as 4N HCl in dioxane (28 muL) was added dropwise. The resulting white precipitate was filtered, air-dried, then triturated with diethyl ether to give 35 mg (65%) of the title compound as a white solid. 1H NMR (400 MHz, CDCl3): delta 8.46 (d, 1H, J=0.7 Hz), 8.18 (bs, 2H), 8.05 (bs, 2H), 7.83 (bs, 1H), 7.61-7.45 (m, 1H), 4.24 (d, 2H, J=10.4 Hz), 4.00 (d, 2H, J=0.6 Hz), 3.21-3.03 (m, 5H), 2.89 (m, 1H), 2.15 (d, 1H, J=1.1 Hz), 1.96 (bs, 2H), 1.50 (bs, 2H), 1.28 (d, 6H, J=6.9 Hz); LRMS (ESI), m/z 457 (M+H).

Reference： [1]Patent: US2010/29650,2010,A1 .Location in patent: Page/Page column 82

5
[ 6457-49-4 ]
[ 1199-49-1 ]
[ 1032823-75-8 ]

Reference： [1]Organic Process Research and Development,2016,vol. 20,p. 1469 - 1475

6
[ 1032824-92-2 ]
5-fluoro-2-(4-(methylsulfonyl)phenyl)pyridine [ No CAS ]
[ 1032823-75-8 ]

Reference： [1]Organic Process Research and Development,2016,vol. 20,p. 1469 - 1475

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[ CAS No. 1032823-75-8 ] {[proInfo.proName]}

Quality Control of [ 1032823-75-8 ]

Related Doc. of [ 1032823-75-8 ]

Product Details of [ 1032823-75-8 ]

Calculated chemistry of [ 1032823-75-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1032823-75-8 ]

Application In Synthesis of [ 1032823-75-8 ]

[ 1032823-75-8 ] Synthesis Path-Upstream 1~4

[ 1032823-75-8 ] Synthesis Path-Downstream 1~6

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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