D-Homophenylalanine ethyl ester hydrochloride - ≥98% , CAS No.90940-54-8

CAS: 90940-54-8 Cat. No.: H117188 Molecular Weight: 243.73 Beilstein Registry Number: 8937583 EC Number: 823-308-4

GRADE & PURITY ≥98%

Synonyms

DS-14739 | D-Homophenylalanine Ethyl Ester HCl | D-Homophenylalanine ethyl ester, HCl | SCHEMBL1276908 | HY-W013416 | ethyl (2R)-2-amino-4-phenylbutanoate;hydrochloride | MFCD03095466 | D-Homophenylalanine ethyl ester hydrochloride | D-HOMOPHENYLALANINE E

Storage

Room temperature

Shipped In

Normal

Overview

Application

D-Homophenylalanine ethyl ester hydrochloride may be used to synthesize (R)-2-amino-4-phenylbutan-1-ol, an intermediate for 2,6-bis[(4R)-4,5-dihydro-4-(2-phenylethyl)-2-oxazolyl]pyridine ligand.

Specifications

Synonyms

DS-14739 | D-Homophenylalanine Ethyl Ester HCl | D-Homophenylalanine ethyl ester, HCl | SCHEMBL1276908 | HY-W013416 | ethyl (2R)-2-amino-4-phenylbutanoate;hydrochloride | MFCD03095466 | D-Homophenylalanine ethyl ester hydrochloride | D-HOMOPHENYLALANINE E

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488198298
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198298
• Canonical Smiles: CCOC(=O)C(CCC1=CC=CC=C1)N.Cl
• IUPAC Name: ethyl (2R)-2-amino-4-phenylbutanoate;hydrochloride
• InChIKey: PTFKZMFFSIYCOV-RFVHGSKJSA-N
• INCHI: 1S/C12H17NO2.ClH/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m1./s1
• Isomeric SMILES: CCOC(=O)[C@@H](CCC1=CC=CC=C1)N.Cl
• WGK Germany: 3
• Alternate CAS: 124044-66-2
• Molecular Weight: 243.73
• Beilstein: 8937583
• Reaxy-Rn: 3917377
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3917377&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: Fatty acid esters Aralkylamines Benzene and substituted 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: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Fatty acid ester - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Quaternary ammonium salt - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic chloride salt - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic salt - Organic cation - 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

• Molecular Weight: 243.730 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 243.103 Da
• Monoisotopic Mass: 243.103 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 188.000
• 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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