L-Alanine tert-Butyl Ester Hydrochloride - ≥97% , CAS No.13404-22-3

CAS: 13404-22-3 Cat. No.: A109203 Molecular Weight: 181.66 Beilstein Registry Number: 3562140 EC Number: 236-497-8

GRADE & PURITY ≥97%

Synonyms

FD21007 | J-300014 | Q-101770 | TS-02862 | L-Alanine tert-butyl ester hydrochloride (H-Ala-OtBu HCl) | L-alanine-tert-butylester, hydrochloride | EINECS 236-497-8 | H-Ala-OtBu inverted exclamation mark currencyHCl | H-Ala-OtBu. HCl | AKOS015894520 | alani

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FD21007 | J-300014 | Q-101770 | TS-02862 | L-Alanine tert-butyl ester hydrochloride (H-Ala-OtBu HCl) | L-alanine-tert-butylester, hydrochloride | EINECS 236-497-8 | H-Ala-OtBu inverted exclamation mark currencyHCl | H-Ala-OtBu. HCl | AKOS015894520 | alani

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488197354
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197354
• Canonical Smiles: CC(C(=O)OC(C)(C)C)N.Cl
• IUPAC Name: tert-butyl (2S)-2-aminopropanoate;hydrochloride
• InChIKey: WIQIWPPQGWGVHD-JEDNCBNOSA-N
• INCHI: 1S/C7H15NO2.ClH/c1-5(8)6(9)10-7(2,3)4;/h5H,8H2,1-4H3;1H/t5-;/m0./s1
• Isomeric SMILES: C[C@@H](C(=O)OC(C)(C)C)N.Cl
• WGK Germany: 3
• Molecular Weight: 181.66
• Beilstein: 3562140
• Reaxy-Rn: 5296055
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5296055&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alanine and derivatives Quaternary ammonium salts Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Quaternary ammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Organic nitrogen compound - Organic oxide - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in methanol.
• Sensitivity: Hygroscopic
• Specific Rotation[α]: 2 ° (C=2, EtOH)
• Melt Point(°C): 168-175°C
• Molecular Weight: 181.660 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 181.087 Da
• Monoisotopic Mass: 181.087 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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