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18085-37-5

18085-37-5 Structure

18085-37-5 Structure
IdentificationBack Directory
[Name]

Methyl 1-benzylazetidine-2-carboxylate
[CAS]

18085-37-5
[Synonyms]

AKOS MSC-0097
1-Benzyl-2-(methoxycarbonyl)azetidine
METHYL 1-BENZYLAZETIDINE-2-CARBOXYLATE
METHYL 1-BENZYL-2-AZETIDINECARBOXYLATE
1-BENZYL-AZETIDINE-2-CARBOXYLIC ACID METHYL ESTER
1-(Phenylmethyl)-2-azetidinecarboxylic acid methyl ester
2-Azetidinecarboxylic acid, 1-(phenylMethyl)-, Methyl ester
[Molecular Formula]

C12H15NO2
[MDL Number]

MFCD06657098
[MOL File]

18085-37-5.mol
[Molecular Weight]

205.25
Chemical PropertiesBack Directory
[Boiling point ]

273 °C
[density ]

1.153
[Fp ]

101 °C
[storage temp. ]

Sealed in dry,2-8°C
[pka]

6.42±0.40(Predicted)
[Appearance]

yellow liquid
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)Corrosion (GHS05)
GHS07,GHS05
[Signal word ]

Danger
[Hazard statements ]

H302-H315-H318-H335
[Precautionary statements ]

P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Hazard InformationBack Directory
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 46, p. 2991, 1981 DOI: 10.1021/jo00328a001
[Synthesis]

METHYL 2,4-DIBROMOBUTYRATE

29547-04-4

Benzylamine

100-46-9

Methyl 1-benzylazetidine-2-carboxylate

18085-37-5

Methyl 2,4-dibromobutyrate (10.01 g, 38.49 mmol, 1.0 eq.) was dissolved in methanol (15 mL) and slowly added dropwise to a stirred solution of triethylamine (11.68 g, 16.01 mL, 115.5 mmol, 3.0 eq.) in methanol (40 mL) at 0 °C. After dropwise addition, stirring was continued for 15 minutes. Subsequently, benzylamine (4.33 g, 4.41 mL, 40.4 mmol, 1.05 eq.) was added dropwise to a methanol (25 mL) solution and stirring was continued for 30 minutes after completion of the dropwise addition. The reaction mixture was then slowly warmed to room temperature and stirred overnight. Upon completion of the reaction, the mixture was concentrated under vacuum, diluted with diethyl ether (100 mL) and filtered to remove insoluble solids. The organic phase was washed with water (200 mL) and the aqueous phase was then back-extracted with ether (3 x 50 mL). The organic phases were combined, dried with anhydrous sodium sulfate, filtered and concentrated in vacuum. The crude product was purified by column chromatography (25% ethyl acetate/hexane) to afford methyl 1-benzylazetidine-2-carboxylate as an orange oil (2.02 g, 26% yield). Thin layer chromatography (TLC) Rf value was 0.35 (ethyl acetate:hexane = 1:3). IR spectrum (neat, cm?1): 2953, 2837, 1737, 1442, 1201, 1172. 1H NMR (300 MHz, CDCl3) δ: 7.35-7.17 (m, 5H, ArH), 3.84-3.70 (m, 2H CH2Ph), 3.62 (s, 3H, OCH3), 3.58 (d, 1H, J=12.5 Hz, COCH), 3.35-3.27 (m, 1H, NCH2a), 2.98-2.88 (m, 1H, NCH2b), 2.36 (dt, 1H, J= 8.7, 17.6 Hz, CHCH2a), 2.25-2.13 (m, 1H, CHCH2b).13C NMR (75 MHz, CDCl3) δ: 173.10, 137.08, 129.17, 128.36, 127.32, 64.40, 62.45, 51.83, 50.85, 21.72. 50.85, 21.72. high-resolution mass spectrometry (HRMS, ESI) m/z: 206.1198 ([M+H]+, calculated value 206.1175).

[References]

[1] Tetrahedron, 2012, vol. 68, # 22, p. 4117 - 4128
[2] Tetrahedron, 1989, vol. 45, # 10, p. 3089 - 3098
[3] Tetrahedron Asymmetry, 1998, vol. 9, # 3, p. 429 - 435
[4] Organic Letters, 2010, vol. 12, # 24, p. 5708 - 5711
[5] European Journal of Medicinal Chemistry, 2017, vol. 127, p. 671 - 690
Spectrum DetailBack Directory
[Spectrum Detail]

Methyl 1-benzylazetidine-2-carboxylate(18085-37-5)1HNMR
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