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[ CAS No. 283167-28-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Chemical Structure| 283167-28-2

Chemical Structure| 283167-28-2

Structure of 283167-28-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 283167-28-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 283167-28-2 ]

SDS Specification

Alternatived Products of [ 283167-28-2 ]

Product Citations

Product Details of [ 283167-28-2 ]

CAS No. :	283167-28-2	MDL No. :	MFCD11844779
Formula :	C₁₂H₂₂N₂O₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YBNZMQXSIQUIHZ-UHFFFAOYSA-N
M.W :	242.32	Pubchem ID :	22741830
Synonyms :

Calculated chemistry of [ 283167-28-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.21
TPSA :	58.64 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	5.68 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	3.84 mg/ml ; 0.0159 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	5.2 mg/ml ; 0.0215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Safety of [ 283167-28-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 283167-28-2 ]

* 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 [ 283167-28-2 ]
Downstream synthetic route of [ 283167-28-2 ]

[ 283167-28-2 ] Synthesis Path-Upstream 1~1

1
[ 283167-28-2 ]
[ 160357-94-8 ]

Yield	Reaction Conditions	Operation in experiment
2.2 g	With hydrogenchloride In 1,4-dioxane at 20℃; for 5 h;	To a stirred suspension of ie f-butyl (1 -acetylpiperidin-4-yl) carbamate (6.61 g, 27.310 mmol) in dioxane (10 ml) was added 2.5 N HCI in dioxane (20 ml) at room temperature and the resulting reaction mixture was stirred at room temperature for 5 h. The resulting reaction mixture was concentrated under reduced pressure yielding 1 -(4-aminopiperidin-1 -yl) ethanone (2.20 g, 15.490 mmol) which was used in the next step without further purification. LCMS: Method B, 0.624 min, MS: ES+ 143.4 (M+1 ).

Reference： [1] Patent: US2008/227780, 2008, A1, . Location in patent: Page/Page column 53-54
[2] Patent: WO2018/167276, 2018, A1, . Location in patent: Paragraph 00146; 00148

[ 283167-28-2 ] Synthesis Path-Downstream 1~1

1
[ 283167-28-2 ]
[ 214147-48-5 ]

Yield	Reaction Conditions	Operation in experiment
> 95%	With hydrogenchloride; In 1,4-dioxane; at 0 - 20℃;	A solution of iert-butyl (1-acetylpiperidin-4-yl)carbamate I7 (10.72 g, 44.24 mmol) in 1 ,4- dioxane (100 mL) was cooled to 0 C and treated with 4.0 M HCI in 1 ,4-dioxane (12.2 mL, 48.7 mmol). A white precipitate formed following addition of the acid which was isolated by filtration. The precipitate was dissolved in MeOH (100 mL) and treated with 4.0 M HCI in 1 ,4- dioxane (12.2 mL, 48.7 mmol) and the mixture was stirred at room temperature for 16 hours. Another aliquot of 4.0 M HCI in 1 ,4-dioxane (6.10 mL, 24.4 mmol) was added and the reaction mixture was stirred for 1 .5 hours at 40 C. The volatiles were removed in vacuo and the white solid was dried under high vacuum to give the title compound (8.60 g, -90% purity, >95% yield). 1H NMR (400 MHz, d6-DMSO) delta 8.52 - 8.23 (m, 3H), 4.39 - 4.26 (m, 1 H), 3.89 - 3.77 (m, 1 H), 3.28 - 3.14 (m, 1 H), 3.1 1 - 3.00 (m, 1 H), 2.65 - 2.54 (m, 1 H), 1.99 (s, 3H), 1.97 - 1.86 (m, 2H), 1.54 - 1.41 (m, 1 H), 1.41 - 1.27 (m, 1 H).
89%	With hydrogenchloride; In methanol; ethyl acetate; at 20℃;	To a solution of ie -butyl (1 -acetylpiperidin-4-yl)carbamate I43 (2.5 g, 10 mmol) in MeOH (10 mL) was added HCI/EtOAc (2 M, 10 mL). The mixture was stirred at room temperature overnight. The solvent was removed to give the desired compound (1.6 g, 89% yield) as a white solid. LCMS-C: RT 0.25 min; m/z 143.1 [M+H] ' (free base)

Reference： [1]Patent: WO2016/34675,2016,A1 .Location in patent: Page/Page column 68-69
[2]Patent: WO2016/34673,2016,A1 .Location in patent: Page/Page column 91

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Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 283167-28-2 ]

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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.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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P413
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P422
P402 + P404	Store in a dry place. Store in a closed container.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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