N-Phenylglycine Ethyl Ester - ≥98% , CAS No.2216-92-4

CAS: 2216-92-4 Cat. No.: N159323 Molecular Weight: 179.22 EC Number: 218-702-2

GRADE & PURITY ≥98%

Synonyms

AKOS000252818 | Anilinoacetic Acid Ethyl Ester | BB 0221452 | Ethyl N-phenylglycinate | Glycine,N-phenyl-,ethyl ester | AI3-09020 | Glycine, N-phenyl-, ethyl ester | Q27268987 | SCHEMBL62893 | Solantine Yellow 8GL | DTXSID0062264 | W-107497 | ethyl 2-anil

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS000252818 | Anilinoacetic Acid Ethyl Ester | BB 0221452 | Ethyl N-phenylglycinate | Glycine, N-phenyl-, ethyl ester | AI3-09020 | Glycine, N-phenyl-, ethyl ester | Q27268987 | SCHEMBL62893 | Solantine Yellow 8GL | DTXSID0062264 | W-107497 | ethyl 2-anil

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754922
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754922
• Canonical Smiles: CCOC(=O)CNC1=CC=CC=C1
• IUPAC Name: ethyl 2-anilinoacetate
• InChIKey: MLSGRWDEDYJNER-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2/c1-2-13-10(12)8-11-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
• Isomeric SMILES: CCOC(=O)CNC1=CC=CC=C1
• Molecular Weight: 179.22
• Reaxy-Rn: 1104470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1104470&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: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organic oxide - 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

• Sensitivity: Air Sensitive
• Boil Point(°C): 140°C
• Melt Point(°C): 55-58°C
• Molecular Weight: 179.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• 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