Homocysteine thiolactone hydrochloride
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Homocysteine thiolactone hydrochloride
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CAS No:
6038-19-3
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Formula:
C4H7NOS.ClH
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Chemical Name:
Homocysteine thiolactone hydrochloride
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Synonyms:
2(3H)-Thiophenone,3-aminodihydro-,hydrochloride (1:1);2(3H)-Thiophenone,3-aminodihydro-,hydrochloride,(±)-;2(3H)-Thiophenone,3-aminodihydro-,hydrochloride;DL-Homocysteine thiolactone hydrochloride;Homocysteine thiolactone hydrochloride;HCTL hydrochloride;ADT;NSC 22879;3-Aminodihydrothiophen-2(3H)-one hydrochloride;2-Oxothiolan-3-aminium chloride;3622-59-1
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CAS No:
Description
DL-Homocysteine thiolactone hydrochloride is a cyclic amino acid derivative that exhibits root-growth inhibitory activity.
Homocysteine thiolactone hydrochloride Basic Attributes
153.63000
153.00200
227-923-3
22879
29349990
Characteristics
68.39000
1.47950
White crystalline powder
0.862 g/cm3
200 °C (decomp) @ Solvent: Ethanol
253.8ºC at 760 mmHg
107.3ºC
H2O: 740.5 g/L (20 C)
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool
Safety Information
I; II
6.1
NONH for all modes of transport
3
S24/25
XN1928400
Stable under normal temperatures and pressures.
P305 + P351 + P338
H315-H319
Not Classified
Homocysteine thiolactone hydrochloride Use and Manufacturing
To a 3-liter, low-temperature autoclave pre-cooled to -40 ° C with dry ice-acetonitrile was added 100 g of DL-methionine, Into the dry ammonia, Until the condensed liquid ammonia DL-methionine completely dissolved, Add minced 60 grams of sodium metal in portions, The reaction temperature is -35 ~ -40 , Liquid phase tracking reaction.After the reaction was finished, stirring was stopped, Standing, The reaction of the upper clear night carefully transferred to another three-necked flask, Add ammonium chloride to quench the reaction, Naturally warmed to room temperature, Ammonia gas to be completely overflowed, The resulting solid contains DL-homocysteine sodium salt and sodium chloride, Ammonium chloride, The solid mixture is exchanged with a cationic resin to remove sodium and ammonium ions, The eluent was concentrated to pH 1 with concentrated hydrochloric acid, 81 g of DL-homocysteine thiolactone hydrochloride was obtained, Yield 79percent.(2) Pour the distillate into the reaction kettle, heat to 65 C, 507.6 g iodine, 385ml of 25% ammonia water was added in sequence, keeping the temperature constant, and the pressure was 0.6Mpa for 1 hour.The pressure was reduced to atmospheric pressure and recrystallized from water to give the desired product To 10 mL of DMF were added 0.5 g of gentisic acid, 0.68 g of EDC, 0.48 g of HOBt, 1.4 mL of TEA and 0.55g of homosystein thiolactone hydrochloride, and the mixture was stirred at 60 to 80C for 4 hours. 10 mL of EtOAc and10 mL of purified water were added to the reaction mixture and the layers were separated. The aqueous layer wasextracted once with 10 mL of EtOAc and the aqueous layer was discarded. The organic layer was washed three timeswith 10 mL of purified water, dried over Na2SO4 and filtered. The filtrate was distilled under reduced pressure and purifiedby flash column chromatography to obtain 0.21 g of the title compound as a white solid.Yield: 25.6%1H NMR(400MHz, DMSO-d6) 11.33(brs, 1H), 9.06(brs, 1H), 8.92(d, J=8.0, 1H), 7.24(d, J=3.2, 1H), 6.89(dd, J=2.8 and8.8, 1H), 6.77(d, J=8.8, 1H), 4.84(sex, J=5.6, 1H), 3.50'3.25(m, 2H), 2.56'2.26(m, 2H)To 10 mL of DMF were added 0.5 g of protocatechuic acid, 0.68 g of EDC, 0.48 g of HOBt, 1.4 mL of TEA and 0.55 g of homosystein thiolactone hydrochloride, and the mixture was stirred at 60 to 80C for 4 hours. 10 mL of EtOAc and 10 mL of purified water were added to the reaction mixture and the layers were separated. The aqueous layer was extracted once with 10 mL of EtOAc and the aqueous layer was discarded. The organic layer was washed three times with 10 mL of purified water, dried over Na2SO4, and filtered. The filtrate was concentrated by distillation under reduced pressure and purified by flash column chromatography to obtain 0.28 g of the title compound as a white solid. Yield: 34.1% 1H NMR(400MHz, DMSO-d6) 9.52(brs, 1H), 9.17(brs, 1H), 8.42(d, J=8.0, 1H), 7.29(d, J=2.0, 1H), 7.20(dd, J=2.0 and 8.4, 1H), 6.77(d, J=8.8, 1H), 4.79(sex, J=7.6, 1H), 3.47'3.29(m, 2H), 2.46'2.22(m, 2H)10052] 2-(3-(2-(4-Cyclohexylpiperazin-1 -yl)-2-phenyl- ethyl) phenoxy) acetic acid (compound 6 Hapten A FIG. 2) (500 mg, 1.18 mmol) was dissolved in pyridine (16 ml).
Used as pharmaceutical intermediate
Computed Properties
Molecular Weight:153.63
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:153.0015127
Monoisotopic Mass:153.0015127
Topological Polar Surface Area:68.4
Heavy Atom Count:8
Complexity:93.7
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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Homocysteine thiolactone hydrochloride
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