D-Threonine Benzyl Ester Hydrochloride - ≥98% , CAS No.75748-36-6

CAS: 75748-36-6 Cat. No.: S161113 Molecular Weight: 245.7 PubChem CID: 56973685

GRADE & PURITY ≥98%

Synonyms

H-D-Thr-OBzl.HCl | (2R,3S)-Benzyl 2-amino-3-hydroxybutanoate hydrochloride | H-D-Thr-OBzl inverted exclamation mark currencyHCl | AKOS025289491 | T72913 | Benzyl D-threoninate--hydrogen chloride (1/1) | D-Threonine benzyl ester HCl | D-Threonine Benzyl Es

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

H-D-Thr-OBzl.HCl | (2R, 3S)-Benzyl 2-amino-3-hydroxybutanoate hydrochloride | H-D-Thr-OBzl inverted exclamation mark currencyHCl | AKOS025289491 | T72913 | Benzyl D-threoninate--hydrogen chloride (1/1) | D-Threonine benzyl ester HCl | D-Threonine Benzyl Es

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771534
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771534
• Canonical Smiles: CC(C(C(=O)OCC1=CC=CC=C1)N)O.Cl
• IUPAC Name: benzyl (2R,3S)-2-amino-3-hydroxybutanoate;hydrochloride
• InChIKey: IDZGTFSDZJVMSD-KXNXZCPBSA-N
• INCHI: 1S/C11H15NO3.ClH/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9;/h2-6,8,10,13H,7,12H2,1H3;1H/t8-,10+;/m0./s1
• Isomeric SMILES: C[C@@H]([C@H](C(=O)OCC1=CC=CC=C1)N)O.Cl
• PubChem CID: 56973685
• Molecular Weight: 245.7

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: Benzyloxycarbonyls Fatty acid esters Beta hydroxy acids and derivatives Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Benzyloxycarbonyl - Beta-hydroxy acid - Fatty acid ester - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - Fatty acyl - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Amine - Hydrochloride - Aromatic homomonocyclic 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 Ethanol
• Sensitivity: Air Sensitive,Heat Sensitive
• Specific Rotation[α]: 11° (C=1,EtOH)
• Melt Point(°C): 130 °C
• Molecular Weight: 245.700 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 245.082 Da
• Monoisotopic Mass: 245.082 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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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