Sbb043115 - ≥95% , CAS No.65992-17-8

CAS: 65992-17-8 Cat. No.: S1326439 Fórmula: C₁₁H₁₃NO₄ Peso molecular: 223.22

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)CNC1=CC=CC=C1C(=O)O
• IUPAC Name: 2-[(2-ethoxy-2-oxoethyl)amino]benzoic acid
• InChIKey: UKLKZJFDONNOCV-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO4/c1-2-16-10(13)7-12-9-6-4-3-5-8(9)11(14)15/h3-6,12H,2,7H2,1H3,(H,14,15)
• Peso molecular: 223.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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: Aminobenzoic acids Benzoic acids Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Vinylogous amides Carboxylic acid esters Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Carboxylic acid ester - Amino acid - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organic oxide - Organooxygen compound - Amine - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 223.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 223.084 Da
• Monoisotopic Mass: 223.084 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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