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H-Ala-OEt.HCl

Cat No.:V68236 Purity: ≥98%
H-Ala-OEt.HCl is an alanine analogue.
H-Ala-OEt.HCl
H-Ala-OEt.HCl Chemical Structure CAS No.: 1115-59-9
Product category: Amino Acid Derivatives
This product is for research use only, not for human use. We do not sell to patients.
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Product Description
H-Ala-OEt.HCl is an alanine analogue.
H-Ala-OEt.HCl (CAS#: 1115-59-9), also known as L-Alanine Ethyl Ester Hydrochloride, (S)-2-Aminopropionic Acid Ethyl Ester Hydrochloride, or Ethyl (S)-2-Aminopropionate Hydrochloride, is the hydrochloride salt of the ethyl ester of L-alanine. With a molecular formula of C₅H₁₁NO₂·HCl and a molecular weight of 153.61 g/mol, it appears as a white to almost white powder to crystal with a melting point of 77.0 to 83.0°C. The compound is hygroscopic and should be stored under conditions to avoid moisture absorption. H-Ala-OEt.HCl is a versatile compound frequently utilized in synthetic organic chemistry and biochemical research. It is used in the synthesis of nucleoside phosphoramidates as antiviral agents for human immunodeficiency and hepatitis B viruses. It is also used in the synthesis of enantiomerically pure amino acid ester isocyanates. The compound serves as a building block in peptide synthesis and as a precursor for various pharmaceutical intermediates. The compound is available from multiple suppliers with purity typically >98.0% (with total nitrogen). The compound has a MDL Number of MFCD00063662 and a Reaxys Registry Number of 3594395. It is typically stored as a solid at room temperature.
Biological Activity I Assay Protocols (From Reference)
Targets
H-Ala-OEt.HCl is not a pharmacological agent with a defined biological target. Its primary role is as a synthetic intermediate and building block in organic chemistry. The compound is used in the synthesis of nucleoside phosphoramidates as antiviral agents for human immunodeficiency and hepatitis B viruses. It is also used in the synthesis of enantiomerically pure amino acid ester isocyanates. The compound's utility is primarily in chemical synthesis rather than direct biological activity.
ln Vitro
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
The in vitro activity of H-Ala-OEt.HCl is evaluated through its performance as a synthetic intermediate. It serves as a building block in peptide synthesis. The compound demonstrates high purity (>98.0%) and is used in the synthesis of various pharmaceutical compounds. Its reactivity is characterized by its ability to participate in peptide coupling reactions and other organic transformations. The compound's hydrochloride salt form enhances its solubility and stability.
ln Vivo
In vivo activity is not applicable for H-Ala-OEt.HCl. The compound is not intended for administration to living organisms. It is exclusively a research chemical for laboratory synthesis.
Enzyme Assay
The in vitro enzyme/receptor binding (non-cellular) experimental workflow for H-Ala-OEt.HCl involves standard organic synthesis and peptide coupling procedures. A typical workflow: dissolve the compound in appropriate solvent, activate the carboxylic acid (if needed), and couple with other amino acid derivatives using standard coupling reagents. Characterize by NMR and MS. The compound is used in the synthesis of nucleoside phosphoramidates as antiviral agents and in the synthesis of enantiomerically pure amino acid ester isocyanates. The compound is available in various pack sizes.
Cell Assay
In vitro cell-based experimental workflows are not typically performed with H-Ala-OEt.HCl. The compound is not intended for biological activity screening. It is a synthetic intermediate used in medicinal chemistry workflows.
Animal Protocol
In vivo animal experiments are not applicable for H-Ala-OEt.HCl. The compound is stored as a solid at room temperature.
ADME/Pharmacokinetics
The pharmacokinetic properties of H-Ala-OEt.HCl have not been characterized. The compound is not a drug. No ADME data are available.
Toxicity/Toxicokinetics
The toxicological data for H-Ala-OEt.HCl are not well-documented. Standard laboratory safety practices should be followed. The compound is hygroscopic and should be handled accordingly. The compound is intended for research use only.
References

[1]. Effects of amino acid derivatives on physical, mental, and physiological activities. Crit Rev Food Sci Nutr. 2015;55(13):1793-1049.

Additional Infomation
H-Ala-OEt.HCl is a versatile compound frequently utilized in synthetic organic chemistry and biochemical research. It is used in the synthesis of nucleoside phosphoramidates as antiviral agents for human immunodeficiency and hepatitis B viruses. It is also used in the synthesis of enantiomerically pure amino acid ester isocyanates. The compound is available from multiple suppliers. It is not a drug and has no clinical trials or approvals. The compound is for research use only. The compound has synonyms including (S)-2-Aminopropionic Acid Ethyl Ester Hydrochloride and Ethyl (S)-2-Aminopropionate Hydrochloride. The compound has a molecular weight of 153.61 and a melting point of 77.0 to 83.0 °C.
These protocols are for reference only. InvivoChem does not independently validate these methods.
Physicochemical Properties
Molecular Formula
C5H12CLNO2
Molecular Weight
153.61
Exact Mass
153.055
CAS #
1115-59-9
PubChem CID
2724356
Appearance
White to off-white solid powder
Boiling Point
127.8ºC at 760 mmHg
Melting Point
62ºC
Flash Point
3.5ºC
Vapour Pressure
11mmHg at 25°C
LogP
1.399
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Heavy Atom Count
9
Complexity
82.5
Defined Atom Stereocenter Count
1
SMILES
Cl[H].O(C([H])([H])C([H])([H])[H])C([C@]([H])(C([H])([H])[H])N([H])[H])=O
InChi Key
JCXLZWMDXJFOOI-WCCKRBBISA-N
InChi Code
InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
Chemical Name
ethyl (2S)-2-aminopropanoate;hydrochloride
HS Tariff Code
2934.99.9001
Storage

Powder      -20°C    3 years

                     4°C     2 years

In solvent   -80°C    6 months

                  -20°C    1 month

Note: Please store this product in a sealed and protected environment, avoid exposure to moisture.
Shipping Condition
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
Solubility Data
Solubility (In Vitro)
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
Solubility (In Vivo)
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.

Injection Formulations
(e.g. IP/IV/IM/SC)
Injection Formulation 1: DMSO : Tween 80: Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution 50 μL Tween 80 850 μL Saline)
*Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution.
Injection Formulation 2: DMSO : PEG300Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO 400 μLPEG300 50 μL Tween 80 450 μL Saline)
Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO 900 μL Corn oil)
Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals).
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Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO 900 μL (20% SBE-β-CD in saline)]
*Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution.
Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin 500 μL Saline)
Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO 100 μLPEG300 200 μL castor oil 650 μL Saline)
Injection Formulation 7: Ethanol : Cremophor : Saline = 10: 10 : 80 (i.e. 100 μL Ethanol 100 μL Cremophor 800 μL Saline)
Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline
Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH 900 μL Corn oil)
Injection Formulation 10: EtOH : PEG300Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH 400 μLPEG300 50 μL Tween 80 450 μL Saline)


Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium)
Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose
Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals).
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Oral Formulation 3: Dissolved in PEG400
Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose
Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose
Oral Formulation 6: Mixing with food powders


Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently.

 (Please use freshly prepared in vivo formulations for optimal results.)
Preparing Stock Solutions 1 mg 5 mg 10 mg
1 mM 6.5100 mL 32.5500 mL 65.0999 mL
5 mM 1.3020 mL 6.5100 mL 13.0200 mL
10 mM 0.6510 mL 3.2550 mL 6.5100 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.

Calculator

Molarity Calculator allows you to calculate the mass, volume, and/or concentration required for a solution, as detailed below:

  • Calculate the Mass of a compound required to prepare a solution of known volume and concentration
  • Calculate the Volume of solution required to dissolve a compound of known mass to a desired concentration
  • Calculate the Concentration of a solution resulting from a known mass of compound in a specific volume
An example of molarity calculation using the molarity calculator is shown below:
What is the mass of compound required to make a 10 mM stock solution in 5 ml of DMSO given that the molecular weight of the compound is 350.26 g/mol?
  • Enter 350.26 in the Molecular Weight (MW) box
  • Enter 10 in the Concentration box and choose the correct unit (mM)
  • Enter 5 in the Volume box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 17.513 mg appears in the Mass box. In a similar way, you may calculate the volume and concentration.

Dilution Calculator allows you to calculate how to dilute a stock solution of known concentrations. For example, you may Enter C1, C2 & V2 to calculate V1, as detailed below:

What volume of a given 10 mM stock solution is required to make 25 ml of a 25 μM solution?
Using the equation C1V1 = C2V2, where C1=10 mM, C2=25 μM, V2=25 ml and V1 is the unknown:
  • Enter 10 into the Concentration (Start) box and choose the correct unit (mM)
  • Enter 25 into the Concentration (End) box and select the correct unit (mM)
  • Enter 25 into the Volume (End) box and choose the correct unit (mL)
  • Click the “Calculate” button
  • The answer of 62.5 μL (0.1 ml) appears in the Volume (Start) box
g/mol

Molecular Weight Calculator allows you to calculate the molar mass and elemental composition of a compound, as detailed below:

Note: Chemical formula is case sensitive: C12H18N3O4  c12h18n3o4
Instructions to calculate molar mass (molecular weight) of a chemical compound:
  • To calculate molar mass of a chemical compound, please enter the chemical/molecular formula and click the “Calculate’ button.
Definitions of molecular mass, molecular weight, molar mass and molar weight:
  • Molecular mass (or molecular weight) is the mass of one molecule of a substance and is expressed in the unified atomic mass units (u). (1 u is equal to 1/12 the mass of one atom of carbon-12)
  • Molar mass (molar weight) is the mass of one mole of a substance and is expressed in g/mol.
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Reconstitution Calculator allows you to calculate the volume of solvent required to reconstitute your vial.

  • Enter the mass of the reagent and the desired reconstitution concentration as well as the correct units
  • Click the “Calculate” button
  • The answer appears in the Volume (to add to vial) box
In vivo Formulation Calculator (Clear solution)
Step 1: Enter information below (Recommended: An additional animal to make allowance for loss during the experiment)
Step 2: Enter in vivo formulation (This is only a calculator, not the exact formulation for a specific product. Please contact us first if there is no in vivo formulation in the solubility section.)
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Calculation results

Working concentration mg/mL;

Method for preparing DMSO stock solution mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.

Method for preparing in vivo formulation:Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O,mix and clarify.

(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
             (2) Be sure to add the solvent(s) in order.

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