ácido α-acetamidocinâmico - ≥98%(HPLC) , CAS No.5469-45-4

CAS: 5469-45-4 Cat. No.: A151001 Fórmula: C₁₁H₁₁NO₃ Peso molecular: 205.21 Número CE: 226-795-6

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-Propenoic acid, 2-(acetylamino)-3-phenyl- | alpha-Acetamidocinnamic acid | AKOS002685529 | NCGC00334338-01 | (Z)-2-Acetamido-3-phenylacrylic acid | HMS1579A04 | p-Amino-alpha,alpha,alpha-trifluorotoluene | XODAOBAZOQSFDS-YFHOEESVSA-N | alpha-Acetamidoci

Storage

Argon charged,Room temperature

Shipped In

Normal

Visão geral

Foi relatada a hidrogenação assimétrica do ácido α-acetamidocinâmico com complexos quirais de ródio (I) em carvão vegetal. o ácido α-acetamidocinâmico sofre hidrogenação assimétrica em líquido iónico catalisada por um complexo de ródio para produzir (S)-fenilalanina.

Specifications

Sinónimos

2-Propenoic acid, 2-(acetylamino)-3-phenyl- | alpha-Acetamidocinnamic acid | AKOS002685529 | NCGC00334338-01 | (Z)-2-Acetamido-3-phenylacrylic acid | HMS1579A04 | p-Amino-alpha,alpha,alpha-trifluorotoluene | XODAOBAZOQSFDS-YFHOEESVSA-N | alpha-Acetamidoci

Especificações e pureza

≥98%(HPLC)

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 488195487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195487
• Sorrisos canónicos: CC(=O)NC(=CC1=CC=CC=C1)C(=O)O
• IUPAC Name: (Z)-2-acetamido-3-phenylprop-2-enoic acid
• InChIKey: XODAOBAZOQSFDS-YFHOEESVSA-N
• INCHI: 1S/C11H11NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7-
• SMILES isoméricas: CC(=O)N/C(=C\C1=CC=CC=C1)/C(=O)O
• WGK Alemanha: 3
• Peso molecular: 205.21
• Reaxy-Rn: 1912549
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912549&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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• 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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Cinnamic acids Benzene and substituted derivatives Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Cinnamic acid - Cinnamic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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: Hygroscopic
• Ponto de fusão (°C): 186 °C
• Peso molecular: 205.210 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 278.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

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

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 5469-45-4, the molecular formula is C11H11NO3, and the molecular weight is 205.21 g/mol. InChIKey XODAOBAZOQSFDS-YFHOEESVSA-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.