Ethyl Isocyanatoacetate - ≥97%(GC) , CAS No.2949-22-6

CAS: 2949-22-6 Cat. No.: E156271 Molecular Weight: 129.12 Beilstein Registry Number: 970503 EC Number: 220-967-4

GRADE & PURITY ≥97%(GC)

Synonyms

Isocyanatoacetic acid ethyl ester | isocyanato-acetic acid ethyl ester | Q9-5700 | NSC 6276 | 7S-cis-Disparlure | Acetic acid,2-isocyanato-,ethyl ester | Carbethoxymethyl isocyanate | InChI=1/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H | AKOS000120133 | ACETIC A

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Ethyl isocyanatoacetate has been used in the preparation of: 6-(carboxymethylureido)-(±)-nicotine (CMUNic), nicotine immunogen， ethyl 8-carbamoyl-4-oxo-3,4-dihydroimidazo[5,1-d]-1,2,3,5-tetrazin-3-ylacetate， imidazo[1,2-c]-quinazoline-2,5-(3H,6H)dione.

Specifications

Synonyms

Isocyanatoacetic acid ethyl ester | isocyanato-acetic acid ethyl ester | Q9-5700 | NSC 6276 | 7S-cis-Disparlure | Acetic acid, 2-isocyanato-, ethyl ester | Carbethoxymethyl isocyanate | InChI=1/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2, 1H | AKOS000120133 | ACETIC A

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)CN=C=O
• IUPAC Name: ethyl 2-isocyanatoacetate
• InChIKey: DUVOZUPPHBRJJO-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
• Isomeric SMILES: CCOC(=O)CN=C=O
• WGK Germany: 3
• RTECS: AI4450000
• UN Number: 2206
• Packing Group: III
• Molecular Weight: 129.12
• Beilstein: 970503
• Reaxy-Rn: 970503
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970503&ln=

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: Isocyanates Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Isocyanate - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic 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

• Solubility: Reacts with water.
• Sensitivity: light & Moisture sensitive
• Refractive Index: 1.42
• Flash Point(°F): 161.6 °F
• Flash Point(°C): 72°C(lit.)
• Boil Point(°C): 80 °C/20 mmHg
• Molecular Weight: 129.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 129.043 Da
• Monoisotopic Mass: 129.043 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 137.000
• 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