[ CAS No. 140645-23-4 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 140645-23-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 140645-23-4 ]

SDS Specification

Alternatived Products of [ 140645-23-4 ]

Product Details of [ 140645-23-4 ]

CAS No. :	140645-23-4	MDL No. :	MFCD03839876
Formula :	C₁₁H₂₂N₂O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WPWXYQIMXTUMJB-SECBINFHSA-N
M.W :	214.30	Pubchem ID :	1502023
Synonyms :

Calculated chemistry of [ 140645-23-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.11
TPSA :	55.56 ?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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	7.03 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	4.55 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	10.1 mg/ml ; 0.0471 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

Safety of [ 140645-23-4 ]

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

Application In Synthesis of [ 140645-23-4 ]

* 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 [ 140645-23-4 ]

[ 140645-23-4 ] Synthesis Path-Downstream 1~13

1
[ 501-53-1 ]
[ 140645-23-4 ]
[ 879275-35-1 ]

Yield	Reaction Conditions	Operation in experiment
74%	With triethylamine; In dichloromethane; at 0 - 20℃; for 16h;	(R)-tert-Butyl 3-(aminomethyl)piperidine-l-carboxylate (1.00 g, 4.67 mmol) wasdissolved in 14 mL anhydrous CH2CI2 under an N2 atmosphere and cooled to 0 C. Triethylamine (1.30 mL, 945 mg, 9.34 mmol) was added followed by the dropwise addition of benzyl chloroformate (0.99 mL, 1.20 g, 7.00 mmol). After 16 h, the reaction was complete. The mixture was partitioned between H2O and CH2CI2, and separated, and the aqueous layer was extracted twice with CH2CI2. The organic layers were combined, dried over Na2S04, filtered, and concentrated to a light yellow oil. Purification via silica gel chromatography using 97% CH2Cl2/3% MeOH gave, benzyl ((i?)-l-(tert-butoxycarbonyl)piperidin-3-yl)methylcarbamate as a clear colorless oil (1.2 g, 74%). LC/MS: m/z 349.5 (M+H)+ at 3.21 min (10%-99% CH3CN (0.035% TFA)/H20 (0.05% TFA)).

Reference： [1]Patent: WO2006/28904,2006,A1 .Location in patent: Page/Page column 257
[2]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901

2
[ 140645-22-3 ]
[ 140645-23-4 ]

Yield	Reaction Conditions	Operation in experiment
	With 5%-palladium/activated carbon; hydrogen; In methanol; at 20℃; for 9h;	(R)-tert-butyl3-(aminomethyl)piperidine-1 -carboxylate._(S)-tert-butyl 3-(azidomethyl)piperidine- 1 -carboxylate (5.38 g, 22.40 mmol) was dissolved in MeOH (50 ml), and then Pd/C (5% mol) was added, followed by stirring at room temperature under H2 (gas) for 9 hours. After the completion of the reaction, the reaction mixture was filtered through celite, followed by filtration and concentration under reduced pressure, and then the next reaction was advanced without purification.10238] ?H-NMR (300 MHz, CDC13) oe 4.02-3.73 (m, 2H),2.94-2.73 (m, 1H), 2.72-2.33 (m, 3H), 1.90-1.02 (m, 5H),1.44 (s, 9H)
	With palladium on activated charcoal; hydrogen; In methanol; at 20℃; for 9h;	[0368] (S) -tert-butyl 3- (azidomethyl) piperidine-1-carboxylate (5.38 g, 22.40 mmol) was dissolved in MeOH (50 ml) Pd / C (5% mol) And the mixture was stirred under H2 (gas) at room temperature for 9 hours. After completion of the reaction, after the Celite filter, Filtered, concentrated under reduced pressure, and the following reaction was carried out without purification
	With hydrogenchloride; sodium hydroxide; triphenylphosphine; In hydrous tetrahydrofuran;	(Step 6) Synthesis of (3R)-3-aminomethyl-1-(tert-butoxycarbonyl)-piperidine To a solution of 600 mg of (3S)-3-azidomethyl-1-(tert-butoxycarbonyl)piperidine in 12.5 ml of 20% hydrous tetrahydrofuran, 622 mg of triphenylphosphine was added at room temperature, followed by 45 minutes' refluxing under heating. The reaction liquid was rendered acidic by addition of 0.5 N hydrochloric acid, and successively washed with chloroform and ethyl acetate. Then 4N aqueous sodium hydroxide solution was added to the aqueous layer to render the latter basic, followed by extraction with chloroform and drying over anhydrous sodium sulfate. Distilling the solvent off under reduced pressure, 497 mg of the title compound was obtained.

Reference： [1]Journal of Medicinal Chemistry,1994,vol. 37,p. 3889 - 3901
[2]Patent: US2015/259350,2015,A1 .Location in patent: Paragraph 0237; 0238
[3]Patent: KR101745741,2017,B1 .Location in patent: Paragraph 0354; 0368
[4]Patent: EP1213281,2002,A1

3
[ 140645-23-4 ]
[ 1027081-19-1 ]
3-[6-(3,3,3-triphenyl-propionylamino)-hexanoylamino]-methyl}-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]