N-Benzylglycine ethyl ester - ≥97% , CAS No.6436-90-4

CAS: 6436-90-4 Cat. No.: N103554 Molecular Weight: 193.24 Beilstein Registry Number: 2104816 EC Number: 229-218-6

GRADE & PURITY ≥97%

Synonyms

AC-25476 | CV-3988 hydrate | W-104846 | Ethyl (benzylamino)acetate # | 3-((3-Cholamidopropyl)dimethylammonio)-1-propanesulfonate | Bzl-Gly-OEt | DTXSID90214578 | ethyl-N-(benzyl)glycinate | Z266079588 | Ethyl N-benzylglycinate | ethyl N-benzyl-glycinate |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AC-25476 | CV-3988 hydrate | W-104846 | Ethyl (benzylamino)acetate # | 3-((3-Cholamidopropyl)dimethylammonio)-1-propanesulfonate | Bzl-Gly-OEt | DTXSID90214578 | ethyl-N-(benzyl)glycinate | Z266079588 | Ethyl N-benzylglycinate | ethyl N-benzyl-glycinate |

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: 504755485
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755485
• Canonical Smiles: CCOC(=O)CNCC1=CC=CC=C1
• IUPAC Name: ethyl 2-(benzylamino)acetate
• InChIKey: ULOLIZHBYWAICY-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3
• Isomeric SMILES: CCOC(=O)CNCC1=CC=CC=C1
• WGK Germany: 3
• Molecular Weight: 193.24
• Beilstein: 2104816
• Reaxy-Rn: 2104816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2104816&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: Phenylmethylamines Benzylamines Aralkylamines Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: Not miscible or difficult to mix in water.
• Sensitivity: Air sensitive;Heat sensitive
• Refractive Index: 1.506
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 140-142°C/10mmHg
• Molecular Weight: 193.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 165.000
• 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: 1