[ CAS No. 190906-92-4 ] {[proInfo.proName]}

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2D 3D

Structure of 190906-92-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 190906-92-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 190906-92-4 ]

SDS Specification

Alternatived Products of [ 190906-92-4 ]

Product Details of [ 190906-92-4 ]

CAS No. :	190906-92-4	MDL No. :	MFCD04035608
Formula :	C₁₁H₁₉NO₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	213.27	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 190906-92-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.6
TPSA :	46.61 ?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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.43 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.77 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.91 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Safety of [ 190906-92-4 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 190906-92-4 ]

* 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 [ 190906-92-4 ]

[ 190906-92-4 ] Synthesis Path-Downstream 1~2

1
[ 66490-20-8 ]
[ 190906-92-4 ]
[ 346591-88-6 ]

Yield	Reaction Conditions	Operation in experiment
36%		EXAMPLE 43 [0279] Preparation of (2S)-(-)-3-[(2R,4R)-4-(6-Chlorobenzo[b]thiophen-2-yl)-2-methylpiperidinyl]-1-(1H-indol-4-yl)oxy-2-propanol oxalate (A) and (2S)-(+)-3-[(2S,4S)-4-(6-Chlorobenzo[b]thiophen-2-yl)-2-methylpiperidinyl]-1-(1H-indol-4-yl)oxy-2-propanol oxalate (B). [CHEMMOL-00089] [0280] Preparation of N-t-Butoxycarbonyl-4-(6-chlorobenzo[b]thiophen-2-yl)-4-piperidinol. [CHEMMOL-00090] [0281] Scheme IA, Step A: A solution of <strong>[66490-20-8]6-chlorobenzo[b]thiophene</strong> (3.3424 g, 19.8 mmol, prepared in example 41) in dry THF (90 mL) at -78 C. was treated with 1.6 M n-BuLi in hexanes (12.5 mL, 20.0 mmol) for 1 h. To this was cannulated (N-t-butoxycarbonyl-2-methyl-4-piperidone (420152, 2.6672 g, 12.5 mmol) in THF (10 mL) and the reaction mixture was stirred at -78 C. for 3 h. The cold bath was removed and the reaction was quenched after 10 min with 100 mL of saturated aqueous NaHCO3 solution and the mixture was extracted with EtOAc (3×250 mL). The organic layers were washed with 100 mL of brine, combined, dried over MgSO4 and concentrated. Purification by PrepLC 500A (0-30% Et2O/hexanes) afforded unreacted <strong>[66490-20-8]6-chlorobenzo[b]thiophene</strong> (2.0047 g, 60%) N-t-butoxycarbonyl-4-(4-chlorobenzo[b]thiophen-2-yl)-2-methyl-4-piperidinol (0.2528 g, 3.3%, resulted from the 4-chloro contamination in the starting <strong>[66490-20-8]6-chlorobenzo[b]thiophene</strong>), unreacted piperidone (0.4184 g, 16%) and the intermediate title piperidinol (2.7510 g, 36%). Ion Spray MS 382.0 (M+H)+.

Reference： [1]Patent: US2004/6229,2004,A1 .Location in patent: Page/Page column 39-40
[2]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2393 - 2397

2
[ 190906-92-4 ]
[ 790667-43-5 ]
[ 790667-49-1 ]

Yield	Reaction Conditions	Operation in experiment
33%; 35%	Resolution of racemate;	Resolve racemic 2-methyl-4-oxo-piperidine-1-carboxylic acid tert-butyl ester (15.0 g) using a CHIRALPAK ADTM (4.6 x 250nm) column, eluting with absolute ethanol at a flow rate of 1.0 ML/MINUTE (UV=220nm) to obtain isomer 1 (5.28 g, 35%) and isomer 2 (5.01 g, 33%). 1H NMR (CDCl3) : 4.7 (m, 1H), 4.2 (m, 1H), 3.3 (m, 1H), 2.7 (m, 1H), 2.5 (m, 1H), 2.3 (m, 1H), 2.2 (m, 1H), 1.5 (s, 9H), 1.2 (d, 3H); identical for both isomers.

Reference： [1]Patent: WO2004/94380,2004,A1 .Location in patent: Page 26-27

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Isomers

Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? 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 ? 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 ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 190906-92-4 ]

Amides

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1-N-Boc-2-Ethylpiperidin-4-one

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tert-Butyl 2,2-dimethyl-4-oxopiperidine-1-carboxylate

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Related Parent Nucleus of
[ 190906-92-4 ]

Aliphatic Heterocycles

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1-N-Boc-2-Ethylpiperidin-4-one

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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
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P262	Do not get in eyes, on skin, or on clothing.
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P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P235 + P410	Keep cool. Protect from sunlight.
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Code	Phrase
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P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
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P378
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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.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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[ CAS No. 190906-92-4 ] {[proInfo.proName]}

Quality Control of [ 190906-92-4 ]

Related Doc. of [ 190906-92-4 ]

Product Details of [ 190906-92-4 ]

Calculated chemistry of [ 190906-92-4 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 190906-92-4 ]

Application In Synthesis of [ 190906-92-4 ]

[ 190906-92-4 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 190906-92-4 ]

Amides

Ketones

Related Parent Nucleus of [ 190906-92-4 ]

Aliphatic Heterocycles

Piperidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 190906-92-4 ]

Related Parent Nucleus of
[ 190906-92-4 ]