Diethyl acetamidomalonate - ≥98% , CAS No.1068-90-2

CAS: 1068-90-2 Cat. No.: D117538 Fórmula: C₉H₁₅NO₅ Peso molecular: 217.22 Beilstein Registry Number: 783883 Número CE: 213-952-9

GRAU & PUREZA ≥98%

Synonyms

Diethyl acetamidomalonate | diethyl acetamido-malonate | InChI=1/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11 | AM20080015 | DIETHYL 2-ACETYLAMINOMALONATE | diethyl 2-acetylamino-malonate | Diethyl 2-(acetylamino)malonate | ACETA

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

Diethyl acetamidomalonate | diethyl acetamido-malonate | InChI=1/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11 | AM20080015 | DIETHYL 2-ACETYLAMINOMALONATE | diethyl 2-acetylamino-malonate | Diethyl 2-(acetylamino)malonate | ACETA

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488181926

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181926

Sorrisos canónicos

CCOC(=O)C(C(=O)OCC)NC(=O)C

IUPAC Name

diethyl 2-acetamidopropanedioate

InChIKey

ISOLMABRZPQKOV-UHFFFAOYSA-N

INCHI

1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)

SMILES isoméricas

CCOC(=O)C(C(=O)OCC)NC(=O)C

WGK Alemanha

3

RTECS

OO0360000

Peso molecular

217.22

Beilstein

783883

Reaxy-Rn

783883

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=783883&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

• 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
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Acetamides Secondary carboxylic acid amides Carboxylic acid esters Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in chloroform and methanol. Slightly soluble in water.
• Ponto de ebulição (°C): 185°C
• Ponto de fusão (°C): 95-98°C
• Peso molecular: 217.220 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 217.095 Da
• Monoisotopic Mass: 217.095 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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

Perguntas frequentes

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 1068-90-2, the molecular formula is C9H15NO5, and the molecular weight is 217.22 g/mol. InChIKey ISOLMABRZPQKOV-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.