[ CAS No. 301221-79-4 ] {[proInfo.proName]}

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Quality Control of [ 301221-79-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 301221-79-4 ]

SDS Specification

Alternatived Products of [ 301221-79-4 ]

Product Details of [ 301221-79-4 ]

CAS No. :	301221-79-4	MDL No. :	MFCD11975555
Formula :	C₁₂H₂₀BrNO₃	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HYRSGTXIVIMOOX-UHFFFAOYSA-N
M.W :	306.20	Pubchem ID :	18187487
Synonyms :

Calculated chemistry of [ 301221-79-4 ] 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 :	0.0
Molar Refractivity :	74.28
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.585 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.627 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	1.05 mg/ml ; 0.00342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.53

Safety of [ 301221-79-4 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 301221-79-4 ]

* 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 [ 301221-79-4 ]

[ 301221-79-4 ] Synthesis Path-Downstream 1~14

1
[ 78622-21-6 ]
[ 301221-79-4 ]
[ 301221-80-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 3419 - 3424

2
[ 206989-61-9 ]
[ 301221-79-4 ]

Yield	Reaction Conditions	Operation in experiment
96%		INTERMEDIATE B6 tert-Butyl 4-(bromoacetyl)piperidine-l-carboxylate To a cooled (-78 0C) suspension of tert-butyi 4-acetylpiperidine-l-carboxylate (Intermediate B5; 2.87 g, 12.6 mmol) in THF (30 mL) was added 1 M lithium bis(trimethylsilyl)amide in THF (13.3 mL) over 20 min. The mixture was stirred for 1 h before the addition of trimethylsilyl chloride (1.74 mL, 13.7 mmol). After stirring at 0 0C for 30 min, the solution was cooled to -78 0C and bromine (0.645 mL, 12.6 mmol) was added. The mixture was allowed to reach r.t. and then poured into a solution of 10percent Na2S2O3 (20 mL) and saturated NH4Cl (20 mL). Extraction with EtOAc (2 x 80 mL) gave the title compound. Yield 3.69 g (96percent).
		To a cooled (-78 °C) solution of 2.0 M LDA (in HEPTANE/THF/BENZENE, 13.7 mL, 27.3 mmol) in 100 mL THF was added dropwise over 40 min a solution of the methyl ketone prepared as described in Step B (5.17 g, 22.8 mmol) in 40 mL THF. After an additional 25 min, chlorotrimethylsilane (5.79 ML, 45.6 mmol) was added dropwise over 10 minutes. After stirring the for 1 h, the reaction mixture was poured into 300 mL of saturated NAHC03 solution and the resulting mixture was extracted twice with 200 mL of ether. The combined ethereal layers were washed with brine, dried over anhydrous MGS04, filtered, and concentrated to give 7.35 g of TMS-enol ether, which was then redissolved in 120 ML THF, cooled to 0 °C, and treated with sodium bicarbonate (2.87 g, 34.2 mmol), followed by N-BROMOSUCCINIMIDE (4.06 g, 22.8 mmol). The reaction mixture was warmed to rt and stirred for 1 h and 10 min, at which point, it was poured into 200 ML of saturated NAHC03 solution. The resulting mixture was extracted twice with 200 mL of ether and the combined ethereal layers were washed with saturated NAHC03 solution and brine, dried over anhydrous MGS04, filtered, and concentrated to give 7.62 g of crude product which was used without further purification.
		Intermediate F: Preparation of tert-butyl 4- 2-bromoacetyl)piperidine-l-carboxylate To a solution of tert-butyl 4-acetylpiperidine-l-carboxylate (2.0 g, 8.8 mmol) in THF (50 mL) was added LHMDS (10.5 mL, 10.5 mmol) at -78 °C. The reaction was stirred at that temperature for 1 h. Then trimethyl chlorosilane (1.45 mL, 11.4 mmol) was added. The mixture was warmed to 0 °C and stirred at that room temperature for 30 min, then cooled to -78 °C again. Br2 (0.45 mL, 8.8 mmol) was added. The reaction mixture was warmed to room temperature and stirred at that room temperature for 30 min. Saturated Na2S03 aqueous solution (30 mL) was added to the reaction vessel and the resulting mixture was extracted with EtOAc (3 x 50 mL). The combined organics were washed with brine, dried over anhydrous Na2S04, filtered and concentrated in vacuo. The resulting oil (3.2 g) was directly used for the next step without further purification. LCMS [M+H]+ =306.1.

Reference： [1]Patent: WO2009/150144,2009,A1 .Location in patent: Page/Page column 139
[2]Tetrahedron Letters,2012,vol. 53,p. 852 - 853
[3]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 3419 - 3424
[4]Patent: WO2004/41279,2004,A1 .Location in patent: Page/Page column 70
[5]Patent: WO2015/88565,2015,A1 .Location in patent: Paragraph 00214
[6]Patent: WO2008/42925,2008,A1

3
4-methoxyaminoacetyl-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
[ 301221-79-4 ]