Ethyl Isocyanoacetate - ≥97%(GC) , CAS No.2999-46-4

CAS: 2999-46-4 Cat. No.: E156037 Peso molecular: 113.12 Número EC: 221-077-9

GRADE & PURITY ≥97%(GC)

Synonyms

ethyl-2-isocyanoacetate | J-521262 | FT-0627402 | SCHEMBL7225 | 2-ISOCYANO-ACETIC ACID ETHYL ESTER | EN300-50660 | AB00104 | Isocyanoacetic Acid Ethyl Ester | isocyano-acetic acid ethyl ester | GEO-01356 | BCP11231 | EINECS 221-077-9 | ethyl 2-isocyanoace

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Descripción general

During storage, the color of the medium may darken. Ethyl isocyanatoacetate is used in the synthesis of 7-azatetrahydroindole. It is also used in the preparation of pyrrole, oxazoline, benzodiazepines, oxazoles, and imidazoles.

Specifications

Sinónimos

ethyl-2-isocyanoacetate | J-521262 | FT-0627402 | SCHEMBL7225 | 2-ISOCYANO-ACETIC ACID ETHYL ESTER | EN300-50660 | AB00104 | Isocyanoacetic Acid Ethyl Ester | isocyano-acetic acid ethyl ester | GEO-01356 | BCP11231 | EINECS 221-077-9 | ethyl 2-isocyanoace

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice, FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%(GC)

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C[N+]#[C-]
• IUPAC Name: ethyl 2-isocyanoacetate
• InChIKey: FPULFENIJDPZBX-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c1-3-8-5(7)4-6-2/h3-4H2,1H3
• Isómeros SMILES: CCOC(=O)C[N+]#[C-]
• WGK Alemania: 3
• Número ONU: 2810
• Grupo de embalaje: III
• Peso molecular: 113.12
• Reaxy-Rn: 1931044
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1931044&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Carboxylic acid esters Organic isocyanides Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic isocyanide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Miscible with organic solvents. Slightly miscible with water.
• Sensibilidad: light & heat & Moisture sensitive
• Índice de refracción: 1.4160 to 1.4190
• Punto de inflamación (°F): 183.2 °F
• Punto de inflamación (°C): 84°C
• Punto de ebullición (°C): 90°C/20mmHg
• Peso molecular: 113.110 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 30.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 122.000
• 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

Referencias

1. Xiaofei Xin, Yifu Lyu, Huanyu Qin, Jinyu Dai, Di Wu, Yu Ding, Qiang Tian, Chao Qin, Na Li, Lifang Yin.  (2026)  Structure–Activity-Driven Multicompartment Lipid Nanoparticles for Synergistic mRNA and siRNA Codelivery in Acute Myeloid Leukemia.  Journal of the American Chemical Society,      [PMID:41719142] [10.1021/jacs.5c23209]