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51513-29-2

51513-29-2 Structure

51513-29-2 Structure
IdentificationBack Directory
[Name]

METHYL CARBAMOYLACETATE
[CAS]

51513-29-2
[Synonyms]

SKL247
METHYL MALONAMATE
Methylmalonamate,98%
METHYL CARBAMOYLACETATE
METHYL MALONATE MONOAMIDE
Methyl 3-aMino-3-oxopropanoate
malonic acid monomethyl ester monoamide
3-Amino-3-oxo-propanoic acid methyl ester
PROPANOIC ACID, 3-AMINO-3-OXO-, METHYL ESTER
[Molecular Formula]

C4H7NO3
[MDL Number]

MFCD00674533
[MOL File]

51513-29-2.mol
[Molecular Weight]

117.1
Chemical PropertiesBack Directory
[Melting point ]

39-44 °C
[Boiling point ]

263.7±23.0 °C(Predicted)
[density ]

1.184±0.06 g/cm3(Predicted)
[storage temp. ]

Store at room temperature
[form ]

solid
[pka]

13.51±0.46(Predicted)
[Appearance]

White to off-white Solid
[BRN ]

2237801
[InChI]

InChI=1S/C4H7NO3/c1-8-4(7)2-3(5)6/h2H2,1H3,(H2,5,6)
[InChIKey]

LSNSJCKGQREPDW-UHFFFAOYSA-N
[SMILES]

C(OC)(=O)CC(N)=O
Safety DataBack Directory
[Safety Statements ]

22-24/25
[WGK Germany ]

3
Spectrum DetailBack Directory
[Spectrum Detail]

METHYL CARBAMOYLACETATE(51513-29-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

Methyl 3-aminopropionate hydrochloride

3196-73-4

Diethyl chlorophosphate

814-49-3

METHYL CARBAMOYLACETATE

51513-29-2

The general procedure for the synthesis of methylmalonamide from methyl 3-aminopropionate hydrochloride and diethyl chlorophosphate is as follows: Example 10: Synthesis of 2-methoxycarbonyl ethylamides of monoacetic acid A 1. Monic acid A (1.72 g; 5 mM) was dissolved in THF (40 ml). 2. Triethylamine (0.7 ml; 5 mM) and diethyl chlorophosphate (0.85 g; 5 mM) were added and the reaction was stirred under argon protection for 3 hours. 3. The resulting triethylamine hydrochloride precipitate was removed by filtration. 4. To the filtrate, aqueous THF solution (50%; 40 ml) of β-alanine methyl ester hydrochloride (0.7 g; 5 mM) and triethylamine (0.7 ml) were added and the reaction was stirred at room temperature overnight. 5. After completion of the reaction, the reaction solution was evaporated to dryness. 6. The residue was dissolved in water (20 ml), washed with saturated brine and extracted with ethyl acetate (5 x 40 ml). 7. The ethyl acetate extracts were combined, dried with anhydrous MgSO4 and evaporated to dryness to give an oil. 8. Purification by silica gel column chromatography (Type 60, 30 g) gave the target product as an oil (0.335 g; 16% yield). The characterization data of the product were as follows: νmax (CDCl3) 3420, 3000, 1730, 1665, 1635 cm-1; λmax (EtOH) 222 nm (εm 14,790). δH (CDCl3) 6.47 (1H, t, NH), 5.65 (1H, s, C2-H), 3.67 (3H, s, -CO2CH3), 2.11 (3H, s, C15-CH3), 1.20 (3H, d, C14-CH3), 0.91 (3H, d, C17-CH3). δC (CDCl3) 173.0 (C1'), 167.6 (C1), 151.3 (C3), 120.0 (C2), 75.1 (C5), 70.8 (C13), 70.5 (C7), 69.0 (C6), 65.4 (C16), 60.9 (C11), 55.7 (C10), 51.8 (OMe), 42.7 (C4, C12), 39.8 (C8), 34.9 (C3'), 34.0 (C2'), 31.8 (C9), 20.7 (C7), 18.8 (C15), 12.5 (C17).

[References]

[1] Patent: US4200635, 1980, A
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