N-(3-Bromophenyl)glycine methyl ester , CAS No.126689-75-6

CAS: 126689-75-6 Cat. No.: N1017090 Molecular Weight: 244.080

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)CNC1=CC(=CC=C1)Br
• IUPAC Name: methyl 2-(3-bromoanilino)acetate
• InChIKey: RNUPNFJZQXITID-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrNO2/c1-13-9(12)6-11-8-4-2-3-7(10)5-8/h2-5,11H,6H2,1H3
• Molecular Weight: 244.080

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 Bromobenzenes Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Phenylalkylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Secondary amine - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - 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: 244.080 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 242.989 Da
• Monoisotopic Mass: 242.989 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 175.000
• 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