2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1)
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2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1)
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CAS No:
98548-81-3
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Formula:
C6H11NO2.ClH
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Chemical Name:
2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1)
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Synonyms:
2-Butenoic acid,4-(dimethylamino)-,hydrochloride (1:1);Crotonic acid,4-dimethylamino-,hydrochloride;2-Butenoic acid,4-(dimethylamino)-,hydrochloride;4-Dimethylaminobut-2-enoic acid hydrochloride
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CAS No:
2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1) Basic Attributes
129.15704
165.056
617-631-8
Safety Information
3
36
26
Xi
P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, P501
H314
|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory.
2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1) Use and Manufacturing
In a round bottom flask, ethyl -4-(dimethylamino)crotonate (Formula IV, 120 g) and ethanol (480 mL) were added at about 25°C to about 35°C. To the solution, aqueous sodium hydroxide (30.5 g in 60 mL water) was added at about 10°C to about 20°C. The temperature of the reaction mixture was raised to about 50°C. The reaction mixture was stirred at about 50°C to about 55°C for about 1 hour. The reaction mixture was cooled to about 5°C. To the reaction mixture, concentrated hydrochloric acid (120 mL) was added to attain a pH of 1.5. The reaction mixture was filtered on CeliteDimethylamine (83 g, 1.8 mol) was dissolved in dry THF (500 mL)Stirring at 0 ° C, A solution of compound 10b (60 g, 363.6 mmol) in dry THF (60 mL) was added dropwise.After 30 minutes the temperature was raised to room temperature, Concentrated to 1/3 volume under reduced pressure, filter, The filtrate continues to be distilled under reduced pressure, The residue was dissolved in isopropanol, Add concentrated hydrochloric acid to adjust the reaction solution pH to 2-3, The resulting mixture was distilled under reduced pressure to give a crude product, Isopropanol / acetone (1: 2) to give compound 10c (30 g, yield 36percent)
Computed Properties
Molecular Weight:129.16
XLogP3:-2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:129.078978594
Monoisotopic Mass:129.078978594
Topological Polar Surface Area:40.5
Heavy Atom Count:9
Complexity:118
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1)
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