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68078-09-1

68078-09-1 Structure

68078-09-1 Structure
IdentificationBack Directory
[Name]

1-Methylpyrrolidine-2-carboxylic acid
[CAS]

68078-09-1
[Synonyms]

proline, 1-methyl-
N-methyl DL-proline
1-Methyl-DL-proline
DL-Proline, 1-methyl-
1-methylproline(SALTDATA: HCl)
1-Methylpyrrolidine-2-carboxylic acid
[Molecular Formula]

C6H11NO2
[MOL File]

68078-09-1.mol
[Molecular Weight]

129.16
Chemical PropertiesBack Directory
[Melting point ]

116 °C
[Boiling point ]

227.1±33.0 °C(Predicted)
[density ]

1.153±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[pka]

2.37±0.20(Predicted)
[Appearance]

White to yellow Solid
[InChI]

InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
[InChIKey]

CWLQUGTUXBXTLF-YFKPBYRVSA-N
[SMILES]

C(O)(=O)[C@@H]1CCCN1C
Safety DataBack Directory
[Symbol(GHS) ]


GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H332-H335
[Precautionary statements ]

P261-P280-P305+P351+P338
[HS Code ]

2933998090
Spectrum DetailBack Directory
[Spectrum Detail]

1-Methylpyrrolidine-2-carboxylic acid(68078-09-1)1HNMR
Hazard InformationBack Directory
[Synthesis]

Formaldehyde

50-00-0

L-Proline

147-85-3

 N-Methyl-L-proline

475-11-6

GENERAL METHOD: L-proline (2.0 g, 17.4 mmol) was dissolved in methanol (20 mL), to which 40% aqueous formaldehyde (1.4 mL, 19.1 mmol) was subsequently added. Next, 10% Pd/C catalyst (500 mg) was added to the reaction mixture and the resulting slurry was stirred overnight under hydrogen atmosphere. Upon completion of the reaction, the slurry was filtered through a diatomaceous earth pad to remove the catalyst. The diatomaceous earth pad was washed with methanol and the filtrates were combined and concentrated under reduced pressure. The residue was dissolved in a solvent mixture of ethanol/benzene (1:1, 100 mL) and concentrated again under reduced pressure to give a solid product. Finally, the product was purified by recrystallization from methanol/ether mixed solvent to give N-methyl-L-proline (7a) as fine needle-like crystals (2.1 g, 92% yield); melting point 109-111 °C; 1H NMR (D2O, 300 MHz): δ= 3.95-3.90 (1H, m, CH2(CH2)2CHNCH3), 3.24-3.15 (2H , m, CH2(CH2)2CHNCH3), 2.97 (3H, s, CH2(CH2)2CHNCH3), 2.22-2.01 (4H, m, CH2(CH2)2CHNCH3); ESI-MS (m/z): 130.2 [M + H]+ (100).

[References]

[1] Journal of Organic Chemistry, 2003, vol. 68, # 7, p. 2652 - 2667
[2] Green Chemistry, 2016, vol. 18, # 16, p. 4374 - 4392
[3] European Journal of Organic Chemistry, 2005, # 5, p. 934 - 938
[4] Tetrahedron Letters, 2007, vol. 48, # 43, p. 7680 - 7682
[5] Medicinal Chemistry Research, 2016, vol. 25, # 6, p. 1148 - 1162
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