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CAS No.: | 4244-84-2 |
---|---|
Name: | Ethyl 3-aminopropanoate hydrochloride |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C5H11NO2.HCl |
Molecular Weight: | 153.609 |
Synonyms: | 3-Aminopropionic acid ethyl ester hydrochloride;CarnoSyn;Ethyl 3-aminopropionate hydrochloride;Ethyl b-alaninate hydrochloride;H-b-Ala-OEt·HCl;H-β-Ala-OEt·HCl;b-Alanine, ethyl ester,hydrochloride (6CI,7CI,8CI,9CI);3-Aminopropanoic acid ethyl esterhydrochloride;Ethyl 3-aminopropanoate hydrochloride; |
EINECS: | 224-203-0 |
Melting Point: | 67-70 °C(lit.) |
Boiling Point: | 167.8 °C at 760 mmHg |
Flash Point: | 41.4 °C |
Solubility: | almost transparency |
Appearance: | White to off-white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 36/37/39-26-22-36 |
PSA: | 52.32000 |
LogP: | 1.40060 |
Conditions | Yield |
---|---|
Stage #1: ethanol With thionyl chloride at -10℃; for 0.5h; Stage #2: β-alanine hydrochloride In ethanol at -10 - 40℃; | 99% |
Conditions | Yield |
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With hydrogenchloride; hydrogen In 1,4-dioxane; ethanol at 60 - 70℃; under 375.038 Torr; for 18h; Flow reactor; | 97% |
3-azidopropionic acid ethyl ester
ethyl β-alaninate hydrochloride
Conditions | Yield |
---|---|
With triphenylphosphine In tetrahydrofuran; water for 12h; Ambient temperature; | 90% |
Conditions | Yield |
---|---|
With thionyl chloride at -10℃; for 2h; Reflux; | 87% |
With hydrogenchloride at 0℃; for 0.5h; | |
With thionyl chloride at -5 - 78℃; for 1.5h; Reflux; |
ethyl 4-amino-4- oxobutanoate
ethyl β-alaninate hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride; bis-[(trifluoroacetoxy)iodo]benzene 1) acetonitrile, water, 60-62 deg C, 2) water; Yield given. Multistep reaction; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 84 percent / NaN3 / dimethylsulfoxide / Ambient temperature 2: 90 percent / triphenylphosphine / tetrahydrofuran; H2O / 12 h / Ambient temperature View Scheme |
3-(tert-butyloxycarbonylamino)propionic acid
ethyl acetate
A
ethyl β-alaninate hydrochloride
B
β-alanine hydrochloride
Conditions | Yield |
---|---|
With hydrogenchloride |
(3R)-1-{3-[1-(tert-butoxycarbonyl)-4-piperidinyl]propanoyl}-3-piperidinecarboxylic acid
ethyl β-alaninate hydrochloride
N-[(R)-1-{3-(1-tert-butoxycarbonyl-4-piperidyl)-propionyl}-3-piperidylcarbonyl]-β-alanine ethyl ester
Conditions | Yield |
---|---|
With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide In N,N-dimethyl-formamide at 20℃; | 100% |
ethyl β-alaninate hydrochloride
benzyl chloroformate
3-Benzyloxycarbonylamino-propionic acid ethyl ester
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0 - 20℃; for 15h; | 100% |
With sodium hydroxide In tetrahydrofuran; water at 0 - 5℃; |
ethyl β-alaninate hydrochloride
1-chloro-2,6-dinitrobenzene
ethyl N-(2,6-dinitrophenyl)-β-alaninate
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 20℃; for 2h; | 100% |
With triethylamine In tetrahydrofuran at 20℃; for 2h; |
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1. Introduction of Ethyl 3-aminopropanoate hydrochloride
Ethyl 3-aminopropanoate hydrochloride (4244-84-2), with the chemical name of b-Alanine, ethyl ester,hydrochloride (1:1), is one kind of white to off-white crystalline powder. The product's categories are Amino Acids Derivatives; Aliphatics; Esters; β-Alanine [β-Ala]; Amino hydrochloride. It is hygroscopic and stable under normal temperatures and pressures. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
2. Properties of Ethyl 3-aminopropanoate hydrochloride
The other characteristics of Ethyl 3-aminopropanoate hydrochloride can be summarized as: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.75; (4)ACD/LogD (pH 7.4): -1.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.11; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 41.4 °C; (14)Enthalpy of Vaporization: 40.43 kJ/mol; (15)Vapour Pressure: 1.67 mmHg at 25°C; (16)Rotatable Bond Count: 4; (17)Exact Mass: 153.055656; (18)MonoIsotopic Mass: 153.055656; (19)Topological Polar Surface Area: 52.3; (20)Heavy Atom Count: 9; (21)Complexity: 72.8.
3. Structure Descriptors of Ethyl 3-aminopropanoate hydrochloride
You could convert the following datas into the molecular structure:
1. SMILES:Cl.O=C(OCC)CCN
2. InChI:InChI=1/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H
3. InChIKey:RJCGNNHKSNIUAT-UHFFFAOYAA
4. Preparation of Ethyl 3-aminopropanoate hydrochloride
Ethyl 3-aminopropanoate hydrochloride can be obtained by 3-azido-propionic acid ethyl ester. This reaction needs reagent triphenylphosphine and solvent tetrahydrofuran and H2O at ambient temperature. The reaction time is 12 hours. The yield is 90%.
5. Uses of Ethyl 3-aminopropanoate hydrochloride
Ethyl 3-aminopropanoate hydrochloride is used as pharmaceutical intermediate. And it can react with furfural to get 3-[(furan-2-ylmethylene)-amino]-propionic acid ethyl ester. This reaction needs reagent triethylamine and solvent H2O at ambient temperature. The reaction time is 20 min. The yield is 68 %.
6. Safety information of Ethyl 3-aminopropanoate hydrochloride
Hazard Codes: Xi
Risk Statements: 36/37/38
Safety Statements: 36/37/39-26-22-36
WGK Germany: 3
HazardClass: HYGROSCOPIC
HS Code: 29224995
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.