[ CAS No. 1127498-03-6 ] {[proInfo.proName]}

Name: 1127498-03-6|1-Butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2(1H)-one|98+%
Brand: Ambeed
SKU: A196362
Rating: 93 (27 reviews)

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2D 3D

Structure of 1127498-03-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1127498-03-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1127498-03-6 ]

Product Details of [ 1127498-03-6 ]

CAS No. :	1127498-03-6	MDL No. :	MFCD22572363
Formula :	C₂₀H₂₅ClN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYOGJHCDLQSAHX-UHFFFAOYSA-N
M.W :	344.88	Pubchem ID :	25195461
Synonyms :	ADX-71149	Chemical Name :	1-Butyl-3-chloro-4-(4-phenylpiperidin-1-yl)pyridin-2(1H)-one

Calculated chemistry of [ 1127498-03-6 ]

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.33
TPSA :	25.24 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	4.31
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	4.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00443 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.0053 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.000173 mg/ml ; 0.000000502 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Safety of [ 1127498-03-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1127498-03-6 ]

* 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 [ 1127498-03-6 ]

[ 1127498-03-6 ] Synthesis Path-Downstream 1~5

1
[ 1127499-59-5 ]
[ 1127498-03-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	With N-chloro-succinimide In dichloromethane at 20℃; for 1h;	2 A solution of intermediate D19 (0.43 g, 1.40 mmol) and N-chlorosuccinimide (0.19 g, 1.40 mmol) in DCM (10 ml) was stirred at room temperature for 1 hour. The solvent was evaporated in vacuo and the crude product was purified by column chromatography (silica gel; 0-3 % methanol / DCM as eluent). The desired fractions were collected and evaporated in vacuo and the resulting solid was recrystallized from diethyl ether to yield compound E2 (0.39 g, 82 %) as a white solid. Melting point: 149.4 0C.1H NMR (400 MHz, CDCl3) δ ppm 0.95 (t, J=7.3 Hz, 3 H), 1.31 - 1.42 (m, 2 H), 1.68 - 1.78 (m, 2 H), 1.85 - 1.98 (m, 4 H), 2.64 - 2.73 (m, 1 H), 2.87 - 2.96 (m, 2 H), 3.82 (br d, J=I 2.1 Hz, 2 H), 3.93 (t, J=7.3 Hz, 2 H), 6.03 (d, J=7.6 Hz, 1 H), 7.10 (d, J=7.6 Hz, 1 H), 7.19 - 7.28 (m, 3 H), 7.29 - 7.37 (m, 2 H).
82%	With N-chloro-succinimide In dichloromethane at 20℃; for 0.166667h;

Reference： [1]Current Patent Assignee: ADDEX THERAPEUTICS SA; JOHNSON & JOHNSON INC - WO2009/33704, 2009, A1 Location in patent: Page/Page column 44
[2]Cid, José María; Tresadern, Gary; Duvey, Guillaume; Lütjens, Robert; Finn, Terry; Rocher, Jean-Philippe; Poli, Sonia; Vega, Juan Antonio; De Lucas, Ana Isabel; Matesanz, Encarnación; Linares, María Lourdes; Andrés, José Ignacio; Alcazar, Jesús; Alonso, José Manuel; Macdonald, Gregor J.; Oehlrich, Daniel; Lavreysen, Hilde; Ahnaou, Abdelah; Drinkenburg, Wilhelmus; Mackie, Claire; Pype, Stefan; Gallacher, David; Trabanco, Andrés A. [Journal of Medicinal Chemistry, 2014, vol. 57, # 15, p. 6495 - 6512]

2
[ 53937-02-3 ]
[ 1127498-03-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: potassium carbonate / acetonitrile / 16 h / Reflux 2: hydrogen; palladium on activated charcoal / ethanol / 2 h / 20 °C / 760.05 Torr 3: phosphorus(V) oxybromide / N,N-dimethyl-formamide / 1 h / 100 °C 4: palladium diacetate; sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 16 h / 100 °C / Sealed tube 5: N-chloro-succinimide / dichloromethane / 0.17 h / 20 °C

Reference： [1]Cid, José María; Tresadern, Gary; Duvey, Guillaume; Lütjens, Robert; Finn, Terry; Rocher, Jean-Philippe; Poli, Sonia; Vega, Juan Antonio; De Lucas, Ana Isabel; Matesanz, Encarnación; Linares, María Lourdes; Andrés, José Ignacio; Alcazar, Jesús; Alonso, José Manuel; Macdonald, Gregor J.; Oehlrich, Daniel; Lavreysen, Hilde; Ahnaou, Abdelah; Drinkenburg, Wilhelmus; Mackie, Claire; Pype, Stefan; Gallacher, David; Trabanco, Andrés A. [Journal of Medicinal Chemistry, 2014, vol. 57, # 15, p. 6495 - 6512]

3
[ 1127499-19-7 ]
[ 1127498-03-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: phosphorus(V) oxybromide / N,N-dimethyl-formamide / 1 h / 100 °C 2: palladium diacetate; sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 16 h / 100 °C / Sealed tube 3: N-chloro-succinimide / dichloromethane / 0.17 h / 20 °C

4
[ 1127499-16-4 ]
[ 1127498-03-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: hydrogen; palladium on activated charcoal / ethanol / 2 h / 20 °C / 760.05 Torr 2: phosphorus(V) oxybromide / N,N-dimethyl-formamide / 1 h / 100 °C 3: palladium diacetate; sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 16 h / 100 °C / Sealed tube 4: N-chloro-succinimide / dichloromethane / 0.17 h / 20 °C

5
[ 1127499-22-2 ]
[ 1127498-03-6 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: palladium diacetate; sodium t-butanolate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / toluene / 16 h / 100 °C / Sealed tube 2: N-chloro-succinimide / dichloromethane / 0.17 h / 20 °C

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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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[ CAS No. 1127498-03-6 ] {[proInfo.proName]}

Quality Control of [ 1127498-03-6 ]

Related Doc. of [ 1127498-03-6 ]

Product Details of [ 1127498-03-6 ]

Calculated chemistry of [ 1127498-03-6 ]

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1127498-03-6 ]

Application In Synthesis of [ 1127498-03-6 ]

[ 1127498-03-6 ] Synthesis Path-Downstream 1~5

Precautionary Statements-General

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