Ethyl 3-aminopropanoate hydrochloride structure

3D Mol Similar

Ethyl 3-aminopropanoate hydrochloride

: Iupac Name：ethyl 3-aminopropanoate hydrochloride; CAS No.: 4244-84-2; Molecular Weight：153.60728; Modify Date.: 2022-11-29 12:42; Introduction:
Freshly distilled thionyl chloride (250 mL) was added drop-wise to stirring absolute EtOH (400 mL) at –10 oC. After 20 min at –10 oC, β-alanine (82.56 g, 0.93 mol) was slowly added to the thionyl chloride/EtOH solution. This mixture was refluxed for 2 h. Excess thionyl chloride was distilled off and the volume of the solution was reduced by half under vacuum. The white precipitate that crystallized from the reduced solution was filtered and washed with cold diethylether to give β-alanine ethyl ester hydrochloride as a white crystalline powder (124.34 g, 87percent).
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1. Names and Identifiers

: 1.1 Name; Ethyl 3-aminopropanoate hydrochloride; 1.2 Synonyms; 3-Aminopropionic Acid Ethyl Ester Hydrochloride 3-Ethoxy-3-oxopropan-1-aminium chloride á-alanine ethyl ester hydrochloride beta-Alanine ethyl ester hydrochloride EINECS 224-203-0 ethyl 3-aminopropanoate,hydrochloride Ethyl 3-aminopropionate hydrochloride Ethyl Β-alaninate hydrochloride (1:1) H-beta-Ala-Oet H-S-Ala-OEt.HCl H-Β-Ala-OEt·HCl H-β-Ala-OEt?ethyl beta-alaninate hydrochloride MFCD00012909 SS-ALANINE ETHYL ESTER HYDROCHLORIDE Β-Alanine Ethyl Ester Hydrochloride Β-Alanine, ethyl ester, hydrochloride Β-Alanine, ethyl ester, hydrochloride (1:1) Β-alanineethylester HCl; View all

1.3 CAS No.: 4244-84-2

1.4 CID: 458475

1.5 EINECS(EC#): 224-203-0

1.6 Molecular Formula: C5H12ClNO2 (isomer)

1.7 Inchi: InChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H

1.8 InChIkey: RJCGNNHKSNIUAT-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)CCN.Cl

1.10 Isomers Smiles: CCOC(=O)CCN.Cl

2. Properties

2.1 Density: 1.4180

2.1 Melting point: 55-57℃

2.1 Boiling point: 167.8 °C at 760 mmHg

2.1 Flash Point: 167.8 °C at 760 mmHg

2.1 Precise Quality: 153.05600

2.1 PSA: 52.32000

2.1 logP: 1.40060

2.1 Appearance: White to off-white Crystalline Powder

2.2 Storage: Hygroscopic. Ambient temperatures.

2.3 Chemical Properties: White to off-white crystalline powder Ethyl 3-aminopropanoate hydrochloride Preparation Products And Raw materials Preparation Products

2.4 Color/Form: White to off-white

2.5 Water Solubility: H2O: almost transparency

2.6 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S22;S26;S36/37/39

3.1 Hazard Class: HYGROSCOPIC

3.1 Hazard Declaration: H315

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes:Xi
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:36/37/39-26-22-36
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
22:Do not breathe dust
36:Wear suitable protective clothing
WGK Germany:3
HazardClass:HYGROSCOPIC
HS Code:29224995

3.2 Sensitive: Hygroscopic

3.3 Specification: White to off-white crystalline powder
Safety Statements:36/37/39-26-22-36
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
22:Do not breathe dust
36:Wear suitable protective clothing

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Mass

6. Synthesis Route

4244-84-2Total: 6 Synthesis Route

539-74-2 78 Suppliers

4244-84-2 188 Suppliers

Literatures:
Knouzi, Noureddine; Vaultier, Michel; Carrie, Robert Bulletin de la Societe Chimique de France, 1985 , # 5 p. 815 - 819
Yield: null

40139-55-7

4244-84-2 188 Suppliers

Literatures:
Knouzi, Noureddine; Vaultier, Michel; Carrie, Robert Bulletin de la Societe Chimique de France, 1985 , # 5 p. 815 - 819
Yield: ~88%

53171-35-0 7 Suppliers

4244-84-2 188 Suppliers

Literatures:
Loudon, G. Marc; Radhakrishna, A. S.; Almond, Merrick R.; Blodgett, James K.; Boutin, Raymond H. Journal of Organic Chemistry, 1984 , vol. 49, # 22 p. 4272 - 4276
Yield: null

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7. Precursor and Product

precursor:

539-74-2

64-17-5

6057-90-5

40139-55-7

53171-35-0

141-78-6

107-95-9

3303-84-2

product :

5100-34-5

129053-83-4

5426-62-0

234450-52-3

2950-90-5

928788-22-1

168140-60-1

61930-87-8

3729-19-9

924-73-2

17126-62-4

59226-20-9

8. Other Information

8.0 BRN: 3559095

8.1 Chemical Properties: White to off-white crystalline powder

9. Computational chemical data

Molecular Weight: 153.60728g/mol
Molecular Formula: C₅H₁₂ClNO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 153.0556563
Monoisotopic Mass: 153.0556563
Complexity: 72.8
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 52.3
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADhgAYCCABABAAIAACQCAAAAAAAAAAAAIEAAAAAAAgAAAACAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. Question & Answer

What is the synthesis and application of Ethyl 3-aminopropanoate hydrochloride? Feb 12 2023
Introduction Ethyl 3-aminopropanoate hydrochloride is primarily used as a raw material for peptide synthesis and as a pharmaceutical intermediate. It belongs to the α-non-protein amino acid category ..
What is Ethyl 3-aminopropanoate hydrochloride and how is it prepared? Sep 27 2021
Background and Overview[1] Ethyl 3-aminopropanoate hydrochloride belongs to the class of β-alanine ester compounds. β-alanine ester compounds are important derivatives of amino acids and hav..
How to Prepare Ethyl 3-aminopropanoate Hydrochloride? Jan 05 2021
Background and Overview[1] Ethyl 3-aminopropanoate hydrochloride is a compound belonging to the β-amino acid ester class. β-amino acid esters are important derivatives of amino acids and have signif..

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Ethyl 3-aminopropanoate hydrochloride