O-Benzyl-L-serine Methyl Ester Hydrochloride - ≥98%(T) , CAS No.19525-87-2

CAS: 19525-87-2 Cat. No.: I134342 Molecular Weight: 245.7 Beilstein Registry Number: 6(4)2548 EC Number: 689-218-0

GRADE & PURITY ≥98%(T)

Synonyms

AKOS016009586 | MFCD00191312 | H-Ser(Bzl)-OMe HCl | Methyl O-Benzyl-L-serinate Hydrochloride | B1450 | (S)-Methyl 2-amino-3-(benzyloxy)propanoate hydrochloride | O-benzylserine methyl ester hydrochloride | A880149 | methyl (2S)-2-amino-3-phenylmethoxyprop

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS016009586 | MFCD00191312 | H-Ser(Bzl)-OMe HCl | Methyl O-Benzyl-L-serinate Hydrochloride | B1450 | (S)-Methyl 2-amino-3-(benzyloxy)propanoate hydrochloride | O-benzylserine methyl ester hydrochloride | A880149 | methyl (2S)-2-amino-3-phenylmethoxyprop

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488201057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201057
• Canonical Smiles: COC(=O)C(COCC1=CC=CC=C1)N.Cl
• IUPAC Name: methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
• InChIKey: UDHSAWHYRXHQJP-PPHPATTJSA-N
• INCHI: 1S/C11H15NO3.ClH/c1-14-11(13)10(12)8-15-7-9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H/t10-;/m0./s1
• Isomeric SMILES: COC(=O)[C@H](COCC1=CC=CC=C1)N.Cl
• Molecular Weight: 245.7
• Beilstein: 6(4)2548
• Reaxy-Rn: 6451192
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6451192&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: Benzylethers Methyl esters Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Benzylether - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Primary 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

• Specific Rotation[α]: 5° (C=1,MeOH)
• Molecular Weight: 245.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 245.082 Da
• Monoisotopic Mass: 245.082 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 190.000
• 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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