Glycine benzyl ester p-toluenesulfonate salt - ≥98% , CAS No.1738-76-7

CAS: 1738-76-7 Cat. No.: G105480 Molecular Weight: 337.39 Beilstein Registry Number: 3600116 EC Number: 217-094-6

GRADE & PURITY ≥98%

Synonyms

A851080 | Glycine benzyl ester p-toluenesulfonate salt, >=99.0% (T) | GLY-OBZL TOS | L-GLYCINE BENZYL ESTER P-TOLUENESULFONATE SALT | WJKJXKRHMUXQSL-UHFFFAOYSA-N | benzyl aminoacetate 4-methylbenzenesulfonate | SCHEMBL57630 | 4-methylbenzene-1-sulfonic ac

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A851080 | Glycine benzyl ester p-toluenesulfonate salt, >=99.0% (T) | GLY-OBZL TOS | L-GLYCINE BENZYL ESTER P-TOLUENESULFONATE SALT | WJKJXKRHMUXQSL-UHFFFAOYSA-N | benzyl aminoacetate 4-methylbenzenesulfonate | SCHEMBL57630 | 4-methylbenzene-1-sulfonic ac

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195803
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195803
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CN
• IUPAC Name: benzyl 2-aminoacetate;4-methylbenzenesulfonic acid
• InChIKey: WJKJXKRHMUXQSL-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CN
• WGK Germany: 3
• Alternate CAS: 1738-76-7
• Molecular Weight: 337.39
• Beilstein: 3600116
• Reaxy-Rn: 3600116
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3600116&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: Benzyloxycarbonyls Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid ester - Benzyloxycarbonyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - 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 water; Soluble in Methanol
• Melt Point(°C): 132-134°C
• Molecular Weight: 337.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 337.098 Da
• Monoisotopic Mass: 337.098 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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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