Indolina-2-carboxilato de etilo - ≥95%(GC) , CAS No.50501-07-0

CAS: 50501-07-0 Cat. No.: E156328 Fórmula: C₁₁H₁₃NO₂ Peso molecular: 191.23 Número CE: 108-310-9

GRADE & PURITY ≥95%(GC)

Synonyms

Éster etílico do ácido indol-2-carboxílico

Storage

Armazenar a 2-8°C, carregado com árgon

Shipped In

Gelo húmido

Specifications

Sinónimos

Éster etílico do ácido indol-2-carboxílico

Especificações e pureza

≥95%(GC)

Condições de armazenamento de armazenamento

Armazenar a 2-8°C, carregado com árgon

Enviado em

Gelo húmido

Pureza

≥95%(GC)

Nomes e identificadores

• Pubchem Sid: 504766803
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766803
• Sorrisos canónicos: CCOC(=O)C1CC2=CC=CC=C2N1
• IUPAC Name: ethyl 2,3-dihydro-1H-indole-2-carboxylate
• InChIKey: KISPUTPAKVZNBI-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-6,10,12H,2,7H2,1H3
• SMILES isoméricas: CCOC(=O)C1CC2=CC=CC=C2N1
• Peso molecular: 191.23
• Reaxy-Rn: 5741823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5741823&ln=

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: Indolecarboxylic acids Indolines Secondary alkylarylamines Aralkylamines Benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Indolecarboxylic acid - Indolecarboxylic acid derivative - Indole or derivatives - Dihydroindole - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Aromatic heteropolycyclic 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

• Sensibilidade: heat sensitive & light sensitive & air sensitive
• Ponto de fusão (°C): 55 °C
• Peso molecular: 191.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 191.095 Da
• Monoisotopic Mass: 191.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 50501-07-0, the molecular formula is C11H13NO2, and the molecular weight is 191.23 g/mol. InChIKey KISPUTPAKVZNBI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.