Glycine methyl ester hydrochloride structure

3D Mol Similar

Glycine methyl ester hydrochloride

Iupac Name：methyl 2-aminoacetate;hydrochloride

CAS No.: 5680-79-5

Molecular Weight：125.552

Modify Date.: 2023-02-18 05:24

Introduction: A Glycine ester, a non-essential amino acid for human development. View more+

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1. Names and Identifiers

1.1 Name: Glycine methyl ester hydrochloride
1.2 Synonyms: 2-Methoxy-2-oxoethanaminium AMINOACETIC ACID METHYL ESTER HYDROCHLORIDE EINECS 227-139-1 Ethanaminium, 2-methoxy-2-oxo- Glycine Methyl ester HC1 GLYCINE METHYL ESTER HCL GLYCINE METHYL ESTER HYDROCHLORIDE SALT Glycine methylester HCI Glycine, methyl ester, hydrochloride Glycine, methyl ester, hydrochloride (1:1) Glycinemethylesterhydrochloride GLYCINE-OME HCL Gly-OmeHCl H2N-Gly-OMe*hydrochloride H-Gly-OMe HCl H-Gly-OMe.HCl L-GLYCINE METHYL ESTER HYDROCHLORIDE methyl 2-aminoacetate hydrochloride methyl aminoacetate hydrochloride Methyl glutamate METHYL GLYCINATE HCL METHYL GLYCINATE HYDROCHLORIDE Methyl glycinate hydrochloride (1:1) Methylglyacinate chlorohydrate MFCD00012870

1.3 CAS No.: 5680-79-5

1.4 CID: 122755

1.5 EINECS(EC#): 227-139-1

1.6 Molecular Formula: C3H8ClNO2 (isomer)

1.7 Inchi: InChI=1S/C3H7NO2.ClH/c1-6-3(5)2-4;/h2,4H2,1H3;1H

1.8 InChkey: COQRGFWWJBEXRC-UHFFFAOYSA-N

1.9 Canonical Smiles: COC(=O)CN.Cl

1.10 Isomers Smiles: COC(=O)CN.Cl

2. Properties

2.1 Density: 1.000

2.1 Melting point: 173-177℃

2.1 Boiling point: 82.1 °C at 760 mmHg

2.1 Flash Point: °C

2.1 Precise Quality: 125.02400

2.1 PSA: 52.32000

2.1 logP: 0.62040

2.1 Solubility: >1000 g/L (20 oC) in water

2.2 Appearance: White Powder or Cyrstals

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Crystalline

2.5 Color/Form: White

2.6 Water Solubility: H2O: >1000 g/L (20 oC)

2.7 Stability: Stable. Incompatible with strong oxidizing agents.

2.8 StorageTemp: Inert atmosphere,Room Temperature

3. Use and Manufacturing

3.1 Methods of Manufacturing: Can be prepared with glycine or chloroacetic acid as raw materials.?It is described as follows.?Glycine is used as the raw material method. Dry hydrogen chloride gas is passed into absolute ethanol to make hydrogen chloride ethanol solution, then glycine is added, heated and stirred for esterification, and the reaction temperature is controlled at 80-85°C. After all the glycine is dissolved, stirring A few minutes, while hot, move the reaction solution to the crystallization pot, cool the crystallization, and filter to obtain ethyl glycine hydrochloride.?Reaction equation: NH2CH2COOH+C2H5O[HCl]→NH2CH2COOC2H5·HCl can also be added to the reactor with stirring glycine and absolute ethanol, heated to 60 ℃, through the introduction of hydrogen chloride gas, hydrogen chloride until the reactants are completely dissolved, continue After passing hydrogen chloride to recrystallization, it is the end point. The reaction solution is transferred to the crystallization pot, while stirring, the crystal is cooled and filtered, washed with absolute ethanol, and dried to obtain ethyl glycine hydrochloride.?Chloroacetic acid is used as the raw material method. Chloroacetic acid, urotropine and absolute ethanol are added to the reactor. At 45℃, ammonia gas is passed to make pH=8～8.5. The rate of ammonia gas is controlled to maintain the reaction temperature at Between 40 and 65°C, after the ammonia gas has been passed through, the reaction is held at 65°C for 1 hour, then the temperature is reduced to 30°C, and the hydrogen chloride-anhydrous ethanol solution is added dropwise.?After the dropwise addition, react at 70℃ for 2h, then filter hot at 62～65℃ to separate the ammonium chloride crystals. The filtrate is placed in a crystallization pot, cooled to 10℃, crystallized while stirring, the crystals are filtered, Dry to give ethyl glycine hydrochloride.?Reaction equation: ClCH2COOH + NH3 [ethanol] → NH2CH2COOH [C2H5OH] → [HCl] NH2CH2COOH · HCl, using methanol instead of ethanol to obtain glycine methyl ester hydrochloride.?Reaction equation: NH2CH2COOH+CH3OH[HCl]→NH2CH2COOCH3·HCl

3.2 Purification Methods: Crystallise the ester salt from MeOH. [Werbin & Spoerri J Am Chem Soc 69 1682 1947, Beilstein 4 H 340, 4 III 1116.] Glycine methyl ester hydrochloride Preparation Products And Raw materials Raw materials

3.3 Usage: A Glycine ester, a non-essential amino acid for human development.

4. Safety and Handling

4.1 Risk Statements: S22-S24/25

4.1 Safety Statements: S24/25

4.1 Hazard Declaration: H315

4.1 RIDADR: NONH for all modes of transport

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

4.1 WGK Germany: 3

4.1 Sensitive: Hygroscopic

4.2 Specification: The Glycine Methyl ester Hydrochloride , its cas register number is 5680-79-5. The IPUAC name about this chemicals is methyl 2-aminoacetate hydrochloride . The enthalpy of vaporization about it is 32.27 kJ/mol, vapour pressure is 79.8 mmHg at 25°C . Product categories about this chemicals are straight chain compounds; Amino Acids; Glycine [Gly, G]; Amino Acids and Derivatives; Amino hydrochloride; Amino Acid Derivatives; Glycine; Peptide Synthesis .

The Glycine Methyl ester Hydrochloride should be stored at -20°C. When we use it, we should do not breathe dust, and avoid contact with skin and eyes.

This chemicals can be described computed from structure:
1) Canonical SMILES: COC(=O)CN.Cl
2) InChI: InChI=1S/C3H7NO2.ClH/c1-6-3(5)2-4;/h2,4H2,1H3;1H
3) InChIKey: COQRGFWWJBEXRC-UHFFFAOYSA-N

5. 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

6. NMR Spectrum

7. Other Information

7.0 Usage: Glycine methyl ester hydrochloride a non-essential amino acid used for human development.

7.1 BRN: 3593644

7.2 Chemical Properties: Crystalline

7.3 Uses: A Glycine ester, a non-essential amino acid for human development.

7.4 Purification Methods: Crystallise the ester salt from MeOH. [Werbin & Spoerri J Am Chem Soc 69 1682 1947, Beilstein 4 H 340, 4 III 1116.]

7.5 Storage Conditions: Can be prepared with glycine or chloroacetic acid as raw materials.?It is described as follows.?Glycine is used as the raw material method. Dry hydrogen chloride gas is passed into absolute ethanol to make hydrogen chloride ethanol solution, then glycine is added, heated and stirred for esterification, and the reaction temperature is controlled at 80-85°C. After all the glycine is dissolved, stirring A few minutes, while hot, move the reaction solution to the crystallization pot, cool the crystallization, and filter to obtain ethyl glycine hydrochloride.?Reaction equation: NH2CH2COOH+C2H5O[HCl]→NH2CH2COOC2H5·HCl can also be added to the reactor with stirring glycine and absolute ethanol, heated to 60 ℃, through the introduction of hydrogen chloride gas, hydrogen chloride until the reactants are completely dissolved, continue After passing hydrogen chloride to recrystallization, it is the end point. The reaction solution is transferred to the crystallization pot, while stirring, the crystal is cooled and filtered, washed with absolute ethanol, and dried to obtain ethyl glycine hydrochloride.?Chloroacetic acid is used as the raw material method. Chloroacetic acid, urotropine and absolute ethanol are added to the reactor. At 45℃, ammonia gas is passed to make pH=8～8.5. The rate of ammonia gas is controlled to maintain the reaction temperature at Between 40 and 65°C, after the ammonia gas has been passed through, the reaction is held at 65°C for 1 hour, then the temperature is reduced to 30°C, and the hydrogen chloride-anhydrous ethanol solution is added dropwise.?After the dropwise addition, react at 70℃ for 2h, then filter hot at 62～65℃ to separate the ammonium chloride crystals. The filtrate is placed in a crystallization pot, cooled to 10℃, crystallized while stirring, the crystals are filtered, Dry to give ethyl glycine hydrochloride.?Reaction equation: ClCH2COOH + NH3 [ethanol] → NH2CH2COOH [C2H5OH] → [HCl] NH2CH2COOH · HCl, using methanol instead of ethanol to obtain glycine methyl ester hydrochloride.?Reaction equation: NH2CH2COOH+CH3OH[HCl]→NH2CH2COOCH3·HCl

7.6 Mesh Entry Terms: glycine methyl ester

8. Computational chemical data

Molecular Weight: 125.552g/mol
Molecular Formula: C₃H₈ClNO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 125.0243562
Monoisotopic Mass: 125.0243562
Complexity: 52.8
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 52.3
Heavy Atom Count: 7
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: AAADccBCMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAYCCABABAAIAACQCAAAAAAAAAAAAICAAAACAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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