L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
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L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
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CAS No:
32213-95-9
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Formula:
C6H11NO4.ClH
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Chemical Name:
L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
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Synonyms:
L-Aspartic acid,1,4-dimethyl ester,hydrochloride (1:1);L-Aspartic acid,dimethyl ester,hydrochloride;Aspartic acid,dimethyl ester,hydrochloride,L-;Dimethyl aspartate hydrochloride;Dimethyl L-aspartate hydrochloride;Dimethyl (S)-aspartate hydrochloride;NSC 112494;Dimethyl (S)-2-aminosuccinate hydrochloride;1,4-Dimethyl (2S)-2-aminobutanedioate hydrochloride
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CAS No:
L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1) Basic Attributes
197.62
197.045486
250-957-5
2922499990
Characteristics
78.6
0.55210
White to Off-white Powder
1.162g/cm3
116-117 °C
223°C at 760 mmHg
88.9ºC
12 ° (C=1.4, H2O)
soluble in water (almost transparency) and methanol.
−20°C
15 º (c=1, MeOH)
L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1) Use and Manufacturing
This example demonstrates the synthesis of 3-benzyl L-aspartic acid (Compound II).; L-Aspartate dimethyl ester hydrochloride:; To L-aspartic acid (13.5 g, 100 mmol) in 100 ml methanol was added dropwise neat thionyl chloride and stirred at room temp for 48 hrs. The reaction was then concentrated in vacuo and chased with methanol (3.x.30 ml) and methylene chloride (3.x.30 ml) using the rotovapor to yield L-aspartate dimethyl ester hydrochloride (19.5 g, quant. yield) as a white powder.Methanol (100 mL), dried with calcium hydride, is put into 250 mL two neck round bottom flask equipped with stirrer and condenser. General procedure: Under ice cooling, chlorotrimethylsilane (33.2ml, 263.0mmol) was added dropwise to a suspension of (S)-aspartate (10g, 75.1mmol, 98percent ee) in methanol abs. (150ml) and the reaction mixture was stirred for 16h at room temperature. The solvent and volatile byproducts were evaporated in vacuo. The residue was suspended in methanol (1×30ml) and the solvent was removed in vacuo. Then diethyl ether was added (30ml) and the solvent was removed under reduced pressure. This procedure was repeated three times. The product was dried in high-vacuum. Colorless solid, mp 112–115°C, yield 15g (100percent). CPreparation 71 Dimethyl L-aspartate hydrochloride Acetyl chloride (160 mL) was added dropwise to MeOH (600 mL) at -78°C followed by L-aspartic acid (100 g, 0.75 mol) and the reaction stirred warming to room temperature for 3 days. The reaction was concentrated in vacuo to furnish the title compound as a white solid as the hydrochloride salt (160 g, quant). 1H NMR (400MHz, D
Computed Properties
Molecular Weight:197.62
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:5
Exact Mass:197.0454856
Monoisotopic Mass:197.0454856
Topological Polar Surface Area:78.6
Heavy Atom Count:12
Complexity:157
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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L-Aspartic acid, 1,4-dimethyl ester, hydrochloride (1:1)
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