ChemicalBook Product Catalog Organic Chemistry Carboxylic acids and derivatives Ethyl 4-Aminobutyrate Hydrochloride

Ethyl 4-Aminobutyrate Hydrochloride

Product NameEthyl 4-Aminobutyrate Hydrochloride
CAS6937-16-2
MFC6H14ClNO2
MW167.63
EINECS230-063-1
MOL File6937-16-2.mol

Chemical Properties

Melting point	89-91 °C(lit.)
storage temp.	Keep in dark place,Sealed in dry,Room Temperature
solubility	soluble in Methanol
form	powder to crystal
color	White to Almost white
Sensitive	Hygroscopic
BRN	3911780
InChI	1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
InChIKey	CXVQSUBJMYZELD-UHFFFAOYSA-N
SMILES	Cl.CCOC(=O)CCCN
CAS DataBase Reference	6937-16-2(CAS DataBase Reference)

Safety Information

Hazard Codes	Xi
Risk Statements	36/37/38
Safety Statements	26-37/39
WGK Germany	3
RTECS	ES6650000
HS Code	29224999
Storage Class	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3
Toxicity	LD50 intraperitoneal in mouse: 1350mg/kg

MSDS

Provider	Language
SigmaAldrich	English
ALFA	English

Usage And Synthesis

Uses

Ethyl 4-aminobutyrate hydrochloride (4-Abu-Oet·HCl) has various potential applications. As a derivative of amino acids, it may play a significant role in biochemical and pharmaceutical research, especially in the design and synthesis of new drugs or bioactive compounds. Additionally, it could be utilized as a building block in organic synthesis to create organic compounds with specific structures and functionalities.

Synthesis

ETHYL 4-(TERT-BUTOXYCARBONYLAMINO) BUTANOATE

228110-66-5

6937-16-2

Ethyl 4-((tert-butoxycarbonyl)amino)butyrate was successfully synthesized as ethyl 4-aminobutyl ester hydrochloride (compound 44b) in 98% yield by hydrochloric acid/ethyl acetate treatment. During the reaction, stirring was continued for 3.5 h. Complete consumption of the raw material was confirmed by thin layer chromatography (TLC, unfolding agent ratio of 1:3 hexane:ethyl acetate). The product was a white solid with a melting point of 38 °C. The chemical shifts δ were analyzed by nuclear magnetic resonance hydrogen spectroscopy (1H NMR, 300 MHz, MeOD) and were 4.14 (sext, 2H, J = 7.2 Hz), 3.03 (t, 2H, J = 7.2 Hz), 2.5 (t, 2H, J = 7.2 Hz), 1.99 (quint, 2H, J = 7.5 Hz), 1.25 (t, 3H, J = 7.2 Hz), respectively. J = 7.2 Hz). Nuclear magnetic resonance carbon spectroscopy (13C NMR, 75 MHz, MeOD) showed chemical shifts δ of 174.0, 61.7, 40.1, 31.8, 23.7, and 14.5, respectively. mass spectrometry (MS, CI+) analysis showed m/z of 133.11 (MD+, 54.01), 132.10 (MH+, 88.99), 86.07 ([MH+ -MeCH2O], 55.44). The results of high-resolution mass spectrometry (HRMS) analysis showed that the calculated value of C6H14NO2 (MH+, CI+) was 132.1025, and the measured value was 132.0992; the calculated value of C6H15NO2 (MH+, CI+) was 133.1103, and the measured value was 133.1098.

References

[1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 2, p. 447 - 467

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