[ CAS No. 141774-61-0 ]

Name: 141774-61-0|tert-Butyl (piperidin-2-ylmethyl)carbamate|97%
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Quality Control of [ 141774-61-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 141774-61-0 ]

Product Details of [ 141774-61-0 ]

CAS No. :	141774-61-0	MDL No. :	MFCD02181068
Formula :	C₁₁H₂₂N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIRUVVRMWMDZAE-UHFFFAOYSA-N
M.W :	214.31	Pubchem ID :	2756031
Synonyms :

Calculated chemistry of [ 141774-61-0 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.11
TPSA :	50.36 Å²

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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	4.02 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	1.82 mg/ml ; 0.00847 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.757 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Safety of [ 141774-61-0 ]

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

Application In Synthesis of [ 141774-61-0 ]

* 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 [ 141774-61-0 ]
Downstream synthetic route of [ 141774-61-0 ]

[ 141774-61-0 ] Synthesis Path-Upstream 1~3

1
[ 134807-28-6 ]
[ 141774-61-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2928 - 2931
[2] Patent: US5189046, 1993, A,

2
[ 3731-51-9 ]
[ 141774-61-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2928 - 2931

3
[ 24424-99-5 ]
[ 141774-61-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 9, p. 2928 - 2931

[ 141774-61-0 ] Synthesis Path-Downstream 1~52

1
[ 17746-06-4 ]
[ 141774-61-0 ]
[ 141774-62-1 ]

Yield	Reaction Conditions	Operation in experiment
20.9 grams (99%)	With N,N-dimethylamino-pyridine; In hexane; dichloromethane;	To a stirred, cooled (0 C.) solution of 14.3 grams (61.4 mmol) of tridecanoyl chloride in 50 mL of methylene chloride was added 7.49 grams (61.3 mmol) of N,N-dimethylaminopyridine. The resulting suspension was stirred for 10 minutes and then 11.0 grams (51.3 mmol) of <strong>[141774-61-0]2-[N-(tert-butoxycarbonyl)aminomethyl]piperidine</strong> in 50 mL of methylene chloride was added. The mixture was allowed to warm to room temperature while stirring overnight and poured into water. The aqueous layer was extracted with methylene chloride and the combined organic layers were washed with brine and dried over MgSO4. Solvent was removed at reduced pressure and the crude product was chromatographed on 250 grams of silica gel eluding with 25% ethyl acetate in hexane to provide 20.9 grams (99%) of N-(tert-butoxycarbonyl)-N-([1-(1-oxotridecyl)-2-piperidinyl]methyl)amine as a viscous orange oil.

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2928 - 2931
[2]Patent: US5189046,1993,A

2
[ 134807-28-6 ]
[ 141774-61-0 ]

Yield	Reaction Conditions	Operation in experiment
89.5 grams (80%)	PtO2; In ethanol; acetic acid; ethyl acetate;	A solution of 108 g (0.518 mol) of 2-[N-(tert-butoxycarbonyl)aminomethyl]pyridine in 500 mL of ethanol and 50 mL of glacial acetic acid was hydrogenated over 5 grams of PtO2 at 55 psi for 36 hours employing a Parr apparatus. The mixture was cautiously filtered through Celite and solvent was removed at reduced pressure. The crude material was dissolved in ethyl acetate, washed with 2N aqueous NaOH, water, brine, and dried over MgSO4. Solvent was removed at reduced pressure and the resulting solid was recrystallized from ethyl acetate/hexane to provide 89.5 grams (80%) of 2-[N-(tert-butoxycarbonyl)aminomethyl]piperidine as a white solid. Mp. 93 C.

Reference： [1]Journal of Medicinal Chemistry,1991,vol. 34,p. 2928 - 2931
[2]Patent: US5189046,1993,A

3
[ 141774-61-0 ]
[ 112-64-1 ]
(1-Tetradecanoyl-piperidin-2-ylmethyl)-carbamic acid tert-butyl ester [ No CAS ]