| Identification | Back Directory | [Name]
METHYL 3-METHYLAMINOCROTONATE | [CAS]
13412-12-9 | [Synonyms]
METHYL 3-METHYLAMINOCROTONATE
Methyl 3-methylaminocrotonate,97%
METHYL 3-(METHYLAMINO)BUT-2-ENOATE
Methyl beta-(methylamino)crotonate
Methyl 3-(methylamino)-2-butenoate
3-Methylaminobut-2-enoic acid methyl ester
beta-N-methylaminocapronic acid methyl ester
2-Butenoic acid, 3-(MethylaMino)-, Methyl ester | [Molecular Formula]
C6H11NO2 | [MDL Number]
MFCD00027383 | [MOL File]
13412-12-9.mol | [Molecular Weight]
129.16 |
| Chemical Properties | Back Directory | [Appearance]
white crystalline powder | [Melting point ]
62-68 °C
| [Boiling point ]
187.5±23.0 °C(Predicted) | [density ]
0.969±0.06 g/cm3(Predicted) | [storage temp. ]
under inert gas (nitrogen or Argon) at 2–8 °C | [form ]
solid | [pka]
5.73±0.70(Predicted) | [Water Solubility ]
Soluble in water at (54 g/L) (25°C), Calc. | [InChI]
1S/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4,7H,1-3H3/b5-4- | [InChIKey]
QAKYFFYZPIPLDN-PLNGDYQASA-N | [SMILES]
COC(/C=C(NC)/C)=O |
| Hazard Information | Back Directory | [Chemical Properties]
white crystalline powder | [Uses]
It is employed as an intermediate in the synthesis of an analogue to amlodipine, bearing a short amino polyethylene glycol chain. | [Synthesis]
1.2 g of silica gel was added to 11.6 g (100 mmol, 1 eq.) of methyl acetoacetate. To this was added 9.25 g (120 mmol, 1.2 eq.) of methylamine solution (40% aqueous solution) and the mixture was stirred overnight. The reaction mixture was extracted with dichloromethane (DCM), dried with anhydrous magnesium sulfate (MgSO?), filtered and the solvent was evaporated to give the yellow oily product methyl 3-(methylamino)but-2-enoate in 12.21 g, 95% yield.1H-NMR (CDCl?, δ/ppm): 8.47 (s, NH, 1H), 4.47 (s, CH, 1H). 3.61 (s, OCH?, 3H), 2.91 (d, NHCH?, J = 5.22 Hz, 3H), 1.92 (s, CH?, 3H). | [References]
[1] RSC Advances, 2015, vol. 5, # 49, p. 39193 - 39204
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 8, p. 1944 - 1947
[3] Patent: WO2013/25733, 2013, A1. Location in patent: Paragraph 0402
[4] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 12, p. 4819 - 4828
[5] Bulletin de la Societe Chimique de France, 1923, vol. <4> 33, p. 1108 |
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