Diethyl formaminomalonate - ≥98%(GC) , CAS No.6326-44-9

CAS: 6326-44-9 Cat. No.: D154882 Molecular Weight: 203.19 Beilstein Registry Number: 4470 EC Number: 228-692-1

GRADE & PURITY ≥98%(GC)

Synonyms

EINECS 228-692-1 | A834304 | 2-formylamino-malonic acid diethyl ester | Malonic acid, formamido-, diethyl ester | PFLHGSJLYNJIOF-UHFFFAOYSA-N | NSC224129 | NSC-224129 | Diethyl2-formamidomalonate | Formaminomalonic Acid Diethyl Ester | F0199 | Cardilicor

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

EINECS 228-692-1 | A834304 | 2-formylamino-malonic acid diethyl ester | Malonic acid, formamido-, diethyl ester | PFLHGSJLYNJIOF-UHFFFAOYSA-N | NSC224129 | NSC-224129 | Diethyl2-formamidomalonate | Formaminomalonic Acid Diethyl Ester | F0199 | Cardilicor

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C(=O)OCC)NC=O
• IUPAC Name: diethyl 2-formamidopropanedioate
• InChIKey: PFLHGSJLYNJIOF-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO5/c1-3-13-7(11)6(9-5-10)8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)
• Isomeric SMILES: CCOC(=O)C(C(=O)OCC)NC=O
• WGK Germany: 3
• Molecular Weight: 203.19
• Beilstein: 4470
• Reaxy-Rn: 1788903
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1788903&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: N-formyl-alpha amino acids Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds 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-formyl-alpha-amino acid - N-formyl-alpha amino acid or derivatives - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 173-176 °C/11 mmHg (lit.)
• Melt Point(°C): 50-54℃
• Molecular Weight: 203.190 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 203.079 Da
• Monoisotopic Mass: 203.079 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• 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