N-Cyanoacetylurethane - ≥98% , CAS No.6629-04-5

CAS: 6629-04-5 Cat. No.: N134104 Summenformel: C₆H₈N₂O₃ Molekulargewicht: 156.14 EG-Nummer: 229-615-4

GRADE & PURITY ≥98%

Synonyms

GEO-00827 | 2-Cyanoacetylurethane | ethyl(2-cyanoacetyl)carbamate | 2-Cyanoacetylcarbamic acid, ethyl ester | N-Cyanoacetyl ethyl carbamate | SCHEMBL700167 | A852609 | EINECS 229-615-4 | ethyl N-(2-cyanoacetyl)carbamate | cyanoacetylurethane | N-Cyanoacet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

GEO-00827 | 2-Cyanoacetylurethane | ethyl(2-cyanoacetyl)carbamate | 2-Cyanoacetylcarbamic acid, ethyl ester | N-Cyanoacetyl ethyl carbamate | SCHEMBL700167 | A852609 | EINECS 229-615-4 | ethyl N-(2-cyanoacetyl)carbamate | cyanoacetylurethane | N-Cyanoacet

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488182805

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182805

Kanonisches Lächeln

CCOC(=O)NC(=O)CC#N

IUPAC Name

ethyl N-(2-cyanoacetyl)carbamate

InChIKey

HSOGVWWWGVFXGF-UHFFFAOYSA-N

INCHI

1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)

Isomere SMILES

CCOC(=O)NC(=O)CC#N

WGK Deutschland

3

RTECS

EZ3480000

Molekulargewicht

156.14

Reaxy-Rn

1210605

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1210605&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Carbamic acids and derivatives
            • Ebene7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Dicarboximides Organic carbonic acids and derivatives Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbamic acid ester - Dicarboximide - Carbonic acid derivative - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 167-169 °C (lit.)
• Molekulargewicht: 156.140 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 156.053 Da
• Monoisotopic Mass: 156.053 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 203.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 6629-04-5, the molecular formula is C6H8N2O3, and the molecular weight is 156.14 g/mol. InChIKey HSOGVWWWGVFXGF-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.