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72551-53-2

72551-53-2 Structure

72551-53-2 Structure
IdentificationMore
[Name]

ETHYL 1-BENZYLPIPERIDINE-3-CARBOXYLATE
[CAS]

72551-53-2
[Synonyms]

1-BENZYL-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER
ETHYL 1-BENZYLPIPERIDINE-3-CARBOXYLATE
1-Benzyl-piperidine-3-carboxylic acid ethal ester
1-Benzylpiperidine-3-carbonsSreethylester
Ethyl 1-benzylpiperidine-3-carboxylate 98%
[Molecular Formula]

C15H21NO2
[MDL Number]

MFCD00191221
[Molecular Weight]

247.33
[MOL File]

72551-53-2.mol
Chemical PropertiesBack Directory
[Boiling point ]

125-128°C 2mm
[density ]

1.075±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

liquid
[pka]

7.98±0.10(Predicted)
[color ]

Colourless
[CAS DataBase Reference]

72551-53-2(CAS DataBase Reference)
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Flame (GHS02)
GHS05,GHS02
[Signal word ]

Danger
[Hazard statements ]

H314-H225-H290
[Precautionary statements ]

P501-P240-P210-P233-P234-P243-P241-P242-P264-P280-P370+P378-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P406-P405
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
[Hazard Note ]

Irritant
[HS Code ]

2933399990
Spectrum DetailBack Directory
[Spectrum Detail]

ETHYL 1-BENZYLPIPERIDINE-3-CARBOXYLATE(72551-53-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

Benzyl bromide

100-39-0

ETHYL NIPECOTATE

71962-74-8

ETHYL 1-BENZYLPIPERIDINE-3-CARBOXYLATE

72551-53-2

To a mixed solution of ethyl piperidine-3-carboxylate (5.94 mL, 38.24 mmol, 1.0 eq.) in dichloromethane (80 mL) and water (40 mL) was added benzyl bromide (4.77 mL, 1.05 eq.) and sodium carbonate (5.06 g, 1.25 eq.) in that order. The reaction mixture was heated to reflux for 3 hours. After completion of the reaction, the organic layer was separated, washed with saturated brine, dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by fast column chromatography on silica gel, using ethyl acetate/hexane (1:6, v/v) as eluent, to afford ethyl 1-benzylpiperidine-3-carboxylate (9) as a colorless oil in 87% yield. 1H NMR (400 MHz, CDCl3) δ 7.29-7.18 (m, 5H, Ar-H), 4.11 (q, J = 7.2 Hz, 2H, OCH2CH3), 3.51 (d, J = 13.6 Hz, 1H, CHa-Ph), 3.44 (d, J = 13.2 Hz, 1H, CHb-Ph), 2.90 (m, 1H, Piperidine-H), 2.68 (m, 1H, Piperidine-H), 2.54 (m, 1H, Piperidine-H), 2.20 (m, 1H, Piperidine-H), 2.01 (m, 1H, Piperidine-H), 1.90 (m, 1H, Piperidine-H), 1.69 (m, 1H, Piperidine-H), 1.52 (m, 2H, Piperidine-H), 1.19 (t, J = 7.2 Hz, 3H, Piperidine-H), 3.44 (d, J = 13.2 Hz, 1H, CHb-Ph), 1.19 (t, J = 7.2 Hz, 3H, OCH2CH3). 13C NMR (62.5 MHz, CDCl3): δ 174.4, 138.4, 129.1, 128.2, 127.0, 63.3, 60.3, 55.5, 53.7, 42.0, 27.0, 24.6, 14.2; δ HRESI-MS m/z calcd for [M + H]+ C15H22NO2: 248.1645, found: 248.1646.

[References]

[1] Journal of Medicinal Chemistry, 2003, vol. 46, # 25, p. 5512 - 5532
[2] Journal of Organic Chemistry, 2016, vol. 81, # 22, p. 11235 - 11249
[3] Tetrahedron Letters, 2001, vol. 42, # 33, p. 5645 - 5649
[4] European Journal of Medicinal Chemistry, 2017, vol. 127, p. 972 - 985
[5] Patent: US6664271, 2003, B1. Location in patent: Page column 15
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