[ CAS No. 142247-38-9 ] {[proInfo.proName]}

Name: 142247-38-9|4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)butanoic acid|97%
Brand: Ambeed
SKU: A137503
Price: 9.0 USD
Availability: InStock
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3d Animation Molecule Structure of 142247-38-9

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Quality Control of [ 142247-38-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 142247-38-9 ]

SDS Specification

Alternatived Products of [ 142247-38-9 ]

Product Details of [ 142247-38-9 ]

CAS No. :	142247-38-9	MDL No. :	MFCD04114965
Formula :	C₁₄H₂₅NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAFRZYWOCMCWMM-UHFFFAOYSA-N
M.W :	271.35	Pubchem ID :	10400987
Synonyms :

Calculated chemistry of [ 142247-38-9 ]

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.59
TPSA :	66.84 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.78
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.903 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.139 mg/ml ; 0.000513 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	3.73 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.4

Safety of [ 142247-38-9 ]

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

Application In Synthesis of [ 142247-38-9 ]

* 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 [ 142247-38-9 ]
Downstream synthetic route of [ 142247-38-9 ]

[ 142247-38-9 ] Synthesis Path-Upstream 1~16

1
[ 142355-82-6 ]
[ 142247-38-9 ]

Reference： [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 16, p. 2537 - 2551
[2] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 13, p. 1629 - 1633
[3] Patent: US5866685, 1999, A,

2
[ 79099-07-3 ]
[ 142247-38-9 ]

Reference： [1] Patent: US5707994, 1998, A,

3
[ 42516-28-9 ]
[ 79099-07-3 ]
[ 142247-38-9 ]

Yield	Reaction Conditions	Operation in experiment
98%	With hydrogenchloride; lithium hydroxide; hydrogen; potassium hexamethylsilazane In tetrahydrofuran; water; ethyl acetate; toluene	Step A 4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)butanoic acid A solution of triethyl-4-phosphonocrotonate (7.2 grams, 28.8 mmol) in 50 mL dry toluene was cooled to 0° C. under nitrogen. A solution of potassium hexamethyldisilazide (48 mL, 28.8 mmol, 0.5 M in toluene) was added via syringe. After stirring for 30 min, solid 1-tert-butoxycarbonyl-4-piperidone was added and the mixture was warmed to rt. After 16 h, the mixture was diluted with 300 mL EtOAc, washed with sat'd NaCl and dried over Na₂SO₄. Removal of the solvent and flash chromatography (150 grams silica, 4/1 hexane/EtOAc) afforded 327 mg (5percent) of product as a mixture of isomers. The material (327 mg, 1.1 mmol) was dissolved in 10 nmL MeOH along with 200 mg (0.22 mmol) 10percent palladium on carbon. The solution was stirred under 1 atm of hydrogen using a balloon for 2 h. The mixture was filtered through celite, concentrated and the residue was dissolved in 8 mL 1/1 THF/water. Lithium hydroxide (96 mg, 4.4 mmol) was added and the mixture was stirred overnight. EtOAc and 1 M HCl were added (50 mL each) and the layers were separated. The organic layer was dried over MgSO₄ and concentrated to provide 291 mg (98percent) of the title compound.

Reference： [1] Patent: US6399619, 2002, B1,

4
[ 142247-37-8 ]
[ 142247-38-9 ]

Reference： [1] Patent: US5264420, 1993, A,
[2] Patent: US5340798, 1994, A,

5
[ 142247-37-8 ]
[ 142247-38-9 ]

Reference： [1] Patent: US5607948, 1997, A,

6
[ 92501-98-9 ]
[ 142247-38-9 ]

Reference： [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 14, p. 2492 - 2502

7
[ 102878-73-9 ]
[ 142247-38-9 ]