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[ CAS No. 139290-70-3 ] {[proInfo.proName]}

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Chemical Structure| 139290-70-3
Chemical Structure| 139290-70-3
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Quality Control of [ 139290-70-3 ]

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Product Details of [ 139290-70-3 ]

CAS No. :139290-70-3 MDL No. :MFCD07368262
Formula : C13H24N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ITCQNWXLNZGEHP-UHFFFAOYSA-N
M.W : 272.34 Pubchem ID :11065582
Synonyms :
Chemical Name :tert-Butyl 4-(methoxy(methyl)carbamoyl)piperidine-1-carboxylate

Calculated chemistry of [ 139290-70-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.19
TPSA : 59.08 ?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) : -7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 4.01 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (Ali) : -1.94
Solubility : 3.1 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.07
Solubility : 23.0 mg/ml ; 0.0843 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.79

Safety of [ 139290-70-3 ]

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

Application In Synthesis of [ 139290-70-3 ]

* 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 [ 139290-70-3 ]

[ 139290-70-3 ] Synthesis Path-Downstream   1~11

  • 1
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  • [ 301221-79-4 ]
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  • [ 154775-43-6 ]
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  • [ 162504-75-8 ]
  • 4
  • [ 100-59-4 ]
  • [ 139290-70-3 ]
  • [ 193217-39-9 ]
YieldReaction ConditionsOperation in experiment
59% In tetrahydrofuran; at 0 - 20℃; for 2h; Step 2; To a solution of tert-butyl 4-(methoxy(rnethyl)carbamoyl)piperidine-l-carboxylate (8.0 g, 29.4 mmol) in THF (25 mL) was added PhMgCl (8.0 g, 58.8 mmol) dropwise at 0 0C. After stirring at rt for 2 h, the reaction was quenched with ammonium chloride solution and extracted <n="77"/>with ethyl acetate, dried over anhydrous sodium sulfate and concentrated under vacuum to afford tert-butyl 4-benzoylpiperidine-l-carboxylate (5 g, 59% yield) as a pale yellow solid which was used directly in the next step.
  • 5
  • [ 1455-20-5 ]
  • [ 139290-70-3 ]
  • [ 511537-96-5 ]
YieldReaction ConditionsOperation in experiment
67% A solution of the <strong>[1455-20-5]n-butylthiophene</strong> (from Lancaster, 5.0 g, MW 140.26, 1.1 eq) in tetrahydrofuran (80 ml) at 0C was dripped into 1.6 M n-butyllithium in hexanes (from Aldrich, 24 ml, 1.2 EQ). The resulting mixture was stirred at 0C for 0.5 hr under N2. The reaction vessel was then cooled TO-78C. Afterward, a solution OF 4- (METHOXY-METHYL- CARBAMOYL)-PIPERIDINE-L-CARBOXYLIC acid tert-butyl ester (8.7 g, MW 272.34, 1.0 eq) in tetrahydrofuran (30 ml) was slowly added. The dry ice bath was removed, and the mixture was allowed to warm to ambient temperature. After 3 hr, the conversion was complete. The reaction was quenched with water (50 ml). The organic was then removed IRA vacuo. More water (100 ml) was added. The resulting mixture was extracted with diethylether (3X100 ML). Afterward, the organic layers were combined and then washed with water (2x), washed with brine (LX), dried over NA2SO4, and concentrated to afford a brown oil. The oil was chromatographed (ethylacetate: hexanes, 1: 9) to afford 7.5 g of the desired ester as a pale yellow solid (67% crude YIELD). 1H NMR confirmed the presence of the desired ester. The"equivalents"above indicate equivalents relative to charged amount of 4- (METHOXY-METHYL-CARBAMOYL)-PIPERIDINE-1-CARBOXYLIC acid tert-butyl ester.
  • 6
  • [ 27139-97-5 ]
  • [ 139290-70-3 ]
  • [ 1241898-40-7 ]
YieldReaction ConditionsOperation in experiment
INTERMEDIATE 17; (5-Chloro-2-methylphenyl)(piperidin-4-yl)methanone hydrochloride; Step 1 : fert-Butyl 4-(5-chloro-2-methylbenzoyl)piperidine-l-carboxylate; To a solution of rc-butylmagnesium chloride (1.5 mL, 3.0 mmol) in THF (15 mL) stirred at -78 °C, ft-BuLi (3.75 mL, 6.0 mmol) was added drop wise followed by the addition of 2-bromo-4-chloro-l-methylbenzene (2.00 mL, 15.0 mmol) drop wise. The mixture was stirred at -30 °C for 1 h. Then l-Boc-4-(methoxy-methyl-carbamoyl)piperidine (1.36 g, 5.0 mmol) was added and the mixture was stirred at rt overnight. The reaction was worked up by the addition of aqueous citric acid, extracted with ethyl acetate, dried over Na2SO4, and evaporated. The residue was purified by combiflash (0-20percent EtOAc/hexanes) to afford the desired product tert-butyl 4-(5- chloro-2-methylbenzoyl)piperidine-l-carboxylate as clear oil. 1H NMR (500 MHz, DMSO-d6): delta 7.75 (s, IH), 7.48 (d, IH), 7.34 (d, IH), 3.93 (d, 2H), 3.25-3.35 (m, IH), 2.85 (br s, 2H), 2.28 (s, 3H), 1.73 (d, 2H), 1.40 (s, 9H), 1.35 (d, 2H). MS (ESI, Q+) m/z 360 (M+Na)
Step 1:tert-Butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylateTo a solution of n-butylmagnesium chloride (1.5 mL, 3.0 mmol) in THF (15 mL) stirred at -78° C., n-BuLi (3.75 mL, 6.0 mmol) was added drop wise followed by the addition of <strong>[27139-97-5]2-bromo-4-chloro-1-methylbenzene</strong> (2.00 mL, 15.0 mmol) drop wise.The mixture was stirred at 30° C. for 1 h.Then 1-Boc-4-(methoxy-methyl-carbamoyl)piperidine (1.36 g, 5.0 mmol) was added and the mixture was stirred at rt overnight.The reaction was worked up by the addition of aqueous citric acid, extracted with ethyl acetate, dried over Na2SO4, and evaporated.The residue was purified by combiflash (0-20percent EtOAc/hexanes) to afford the desired product tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate as clear oil. 1H NMR (500 MHz, DMSO-d6): delta 7.75 (s, 1H), 7.48 (d, 1H), 7.34 (d, 1H), 3.93 (d, 2H), 3.25-3.35 (m, 1H), 2.85 (br s, 2H), 2.28 (s, 3H), 1.73 (d, 2H), 1.40 (s, 9H), 1.35 (d, 2H). MS (ESI, Q+) m/z 360 (M+Na)
  • 7
  • [ 27139-97-5 ]
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  • [ 1241898-39-4 ]
  • 8
  • [ 100-58-3 ]
  • [ 139290-70-3 ]
  • [ 193217-39-9 ]
YieldReaction ConditionsOperation in experiment
35.5% In tetrahydrofuran; at 0 - 20℃; To a stirred solution of tert-butyl 4-(methoxy(methyl)carbamoyl)piperidine-l- carboxylate (0.5 g, 1.83 mmol) in THF (1.5 mL) was added a 1M solution of phenyl magnesium bromide in THF (3.67 mL, 3.67 mmol) at 0 C. The reaction was stirred overnight at RT. The reaction completion was monitored by TLC and the reaction was quenched with ammonium chloride solution and extracted with ethyl acetate. The organic layer was separated, washed with brine, dried using Na2S04 and concentrated under reduced pressure to a residue. The residue was purified by column chromatography to obtain tert-butyl 4-benzoylpiperidine-l-carboxylate (0.188 g, 35.5%) LCMS: m/z = 190.1 (M+H) +.
In tetrahydrofuran; diethyl ether; at -78 - 20℃; for 18h;Inert atmosphere; To a solution of tert-butyl 4-(methoxy(methyl)carbamoyl)piperidine-1- carboxylate (9.5 g, 34.9 mmol) in THF (100 mL) was added phenylmagnesium bromide (23.25 mL, 69.8 mmol) (3 M in Et2O) at -78 C under N2. The reaction was stirred for 18 h with temperature naturally raised to RT. The reaction was quenched with aq. NH4Cl (50 mL), diluted with H2O (50 mL), extracted by EtOAc (50 mL* 3). The organic layers were collected, washed with brine (50 mL), dried over Na2SO4, and filtered. The filtrate was concentrated in vacuo. The residue was purified by silica gel chromatography (Petroleum ether:EtOAc=20:1 to 15:1) to give the title compound as an oil.; LCMS m/z [M+Na]+ 312.2.
  • 9
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  • [ 887354-02-1 ]
  • 10
  • [ 101335-11-9 ]
  • [ 139290-70-3 ]
  • tert-butyl 4-(2-chloro-4-fluorobenzoyl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.41 g To a solution of <strong>[101335-11-9]2-chloro-4-fluoroiodobenzene</strong> (11.6 g) in THF (80 mL) was added dropwise isopropylmagnesium chloride-lithium chloride complex (1.3M THF solution, 34.8 mL) over 20 min at -78 C., and the mixture was stirred at -15 C. for 1.5 hr. To this mixture was added tert-butyl 4-(methoxy(methyl)carbamoyl)piperidine-1-carboxylate (6.16 g), and the mixture was stirred at room temperature for 48 hr. The reaction was quenched with aqueous ammonium chloride solution at 0 C., and the mixture was extracted with ethyl acetate. The organic layer was washed with water and saturated brine, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate/hexane) to give the title compound (3.41 g). 1H NMR (300 MHz, CDCl3) delta1.46 (9H, s), 1.54-1.71 (2H, m), 1.79-1.94 (2H, m), 2.72-2.94 (2H, m), 3.17-3.31 (1H, m), 4.01-4.19 (2H, m), 7.01-7.09 (1H, m), 7.17 (1H, dd, J=8.5, 2.5 Hz), 7.39 (1H, dd, J=8.6, 5.9 Hz).
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  • [ 183170-69-6 ]
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