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85532-40-7

85532-40-7 Structure

85532-40-7 Structure
IdentificationBack Directory
[Name]

3-AMINO-3-METHYL-BUTYRIC ACID ETHYL ESTER HCL
[CAS]

85532-40-7
[Synonyms]

ETHYL 3-AMINO-3-METHYLBUTANOATE, HCL
3-aMino-3-Methylhexanoate hydrochloride
Ethyl 3-Amino-3-methylbutyrate Hydrochloride
Ethyl 3-aMino-3-Methylbutanoate hydrochloride
3-AMINO-3-METHYL-BUTYRIC ACID ETHYL ESTER HCL
Ethyl3-Amino-3-methylbutyrateHydrochloride>
3-Amino-3-methylbutanoicacidethylesterhydrochloride
3-Amino-3-methyl-butyric acid ethyl ester x HCl, 98%
3-Amino-3-methylbutyric Acid Ethyl Ester Hydrochloride
[Molecular Formula]

C7H15NO2.ClH
[MDL Number]

MFCD11844787
[MOL File]

85532-40-7.mol
[Molecular Weight]

181.661
Chemical PropertiesBack Directory
[Melting point ]

99.0 to 103.0 °C
[storage temp. ]

Inert atmosphere,2-8°C
[form ]

powder to crystal
[color ]

White to Almost white
[InChIKey]

HFBJSIGXRKAYAF-UHFFFAOYSA-N
Safety DataBack Directory
[Symbol(GHS) ]

Corrosion (GHS05)Skull and Crossbones (GHS06)Health Hazard (GHS08)
GHS05,GHS06,GHS08
[Signal word ]

Danger
[Hazard statements ]

H301+H311+H331-H314-H341-H290
[Precautionary statements ]

P501-P260-P270-P202-P234-P201-P271-P264-P280-P390-P308+P313-P361+P364-P303+P361+P353-P301+P330+P331-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P406-P405
[HS Code ]

2922498590
Hazard InformationBack Directory
[Uses]

Ethyl 3-amino-3-methylbutanoate, HCl
[Synthesis]

Ethyl 3,3-dimethylacrylate

638-10-8

3-AMINO-3-METHYL-BUTYRIC ACID ETHYL ESTER HCL

85532-40-7

General procedure for the synthesis of 3-amino-3-methylbutanoic acid ethyl ester hydrochloride from 3-methyl-2-butenoic acid ethyl ester: 3-methyl-2-butenoic acid ethyl ester (1 g, 7.8 mmol) was dissolved in anhydrous ethanol (12 mL), cooled to -20 °C and passed through ammonia to saturation. The reaction tube was sealed and the reaction was carried out at 90 °C for 24 hours. Upon completion of the reaction, the reaction was cooled to room temperature and nitrogen was passed through to remove residual ammonia, followed by the addition of a dioxane solution (1.9 mL) in 4N HCl. After stirring for 30 min, the reaction mixture was concentrated under reduced pressure to afford ethyl 3-amino-3-methylbutyrate hydrochloride as a gray solid (1.19 g, 84% yield).1H NMR (CDCl3, 400 MHz) δ ppm: 1.2 (t, 3H), 1.26 (s, 6H), 2.65 (s, 2H), 4.1 (q, 2H), 8.27 (br s, 3H).

[References]

[1] Journal of Medicinal Chemistry, 2009, vol. 52, # 2, p. 293 - 307
[2] Patent: WO2005/13986, 2005, A1. Location in patent: Page/Page column 36
[3] Patent: WO2005/14572, 2005, A1. Location in patent: Page/Page column 26; 27
[4] Patent: US2007/142414, 2007, A1. Location in patent: Page/Page column 17
[5] Patent: WO2008/20206, 2008, A2. Location in patent: Page/Page column 50
Spectrum DetailBack Directory
[Spectrum Detail]

3-AMINO-3-METHYL-BUTYRIC ACID ETHYL ESTER HCL(85532-40-7)1HNMR
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