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| CAS No.: | 65414-77-9 |
|---|---|
| Name: | H-DL-ASP-OME |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C5H9NO4 |
| Molecular Weight: | 147.131 |
| Synonyms: | DL-Asparticacid, 1-methyl ester;DL-Aspartic acid methyl ester;NSC 120023; |
| Density: | 1.299 g/cm3 |
| Boiling Point: | 272.7 °C at 760 mmHg |
| Flash Point: | 118.7 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 89.62000 |
| LogP: | -0.33830 |
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Specification
The Aspartic acid, 1-methylester is an organic compound with the formula C5H9NO4. The IUPAC name of this chemical is 3-amino-4-methoxy-4-oxobutanoic acid. With the CAS registry number 65414-77-9, it is also named as aspartic acid methyl ester.
Physical properties about Aspartic acid, 1-methylester are: (1)ACD/LogP: -0.56; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 55.84 Å2; (10)Index of Refraction: 1.477; (11)Molar Refractivity: 32.04 cm3; (12)Molar Volume: 113.2 cm3; (13)Polarizability: 12.7×10-24cm3; (14)Surface Tension: 51.9 dyne/cm; (15)Density: 1.299 g/cm3; (16)Flash Point: 118.7 °C; (17)Enthalpy of Vaporization: 56.24 kJ/mol; (18)Boiling Point: 272.7 °C at 760 mmHg; (19)Vapour Pressure: 0.00166 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-benzyl-5-oxo-isoxazolidine-3-carboxylic acid methyl ester. This reaction will need reagent H2, Pd/C and solvent dioxane, H2O. The reaction time is 16 hours with reaction temperature of 60 °C. The yield is about 95%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC(N)C(=O)OC
(2)InChI: InChI=1/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)
(3)InChIKey: SWWBMHIMADRNIK-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C5H9NO4/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H,7,8)
(5)Std. InChIKey: SWWBMHIMADRNIK-UHFFFAOYSA-N