Ethyl acetamidocyanoacetate - ≥97% , CAS No.4977-62-2

CAS: 4977-62-2 Cat. No.: E170597 分子式: C₇H₁₀N₂O₃ 分子量: 170.17 Beilstein Registry Number: 879845 EC番号: 225-624-2

GRADE & PURITY ≥97%

Synonyms

014Y506OEG | Ethyl acetamidocyanoacetate | ethyl acetamido-cyanoacetate | Z1255427198 | Ethyl N-Acetyl-2-Cyanoglcine | F12299 | NSC8691 | NSC-8691 | Phenylglyoxal monoxime | Ethyl 2-acetamido-2-cyanoacetate | MFCD00009133 | AI3-18205 | Glycine, N-acetyl-2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

014Y506OEG | Ethyl acetamidocyanoacetate | ethyl acetamido-cyanoacetate | Z1255427198 | Ethyl N-Acetyl-2-Cyanoglcine | F12299 | NSC8691 | NSC-8691 | Phenylglyoxal monoxime | Ethyl 2-acetamido-2-cyanoacetate | MFCD00009133 | AI3-18205 | Glycine, N-acetyl-2

仕様と純度

≥97%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C(C#N)NC(=O)C
• IUPAC Name: ethyl 2-acetamido-2-cyanoacetate
• InChIKey: SLIRLABNGAZSHX-UHFFFAOYSA-N
• INCHI: 1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10)
• 異性体SMILES: CCOC(=O)C(C#N)NC(=O)C
• WGKドイツ: 3
• 分子量: 170.17
• Beilstein: 879845
• Reaxy-Rn: 879845
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879845&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Acetamides Secondary carboxylic acid amides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) 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

化学的性質と物理的性質

• 融点（°C）: 125-130°C
• 分子量: 170.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 170.069 Da
• Monoisotopic Mass: 170.069 Da
• Topological Polar Surface Area: 79.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 228.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

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 4977-62-2, the molecular formula is C7H10N2O3, and the molecular weight is 170.17 g/mol. InChIKey SLIRLABNGAZSHX-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.