DIMETHYL (HYDROXYIMINO)-MALONATE , CAS No.42937-74-6

CAS: 42937-74-6 Cat. No.: D170330 Summenformel: C₅H₇NO₅ Molekulargewicht: 161.115 EG-Nummer: 653-739-1

Synonyms

2-hydroxyiminopropanedioic acid dimethyl ester | MFCD00136215 | SCHEMBL3279705 | AKOS005070174 | Dimethyl 2-(hydroxyimino)malonate # | dimethyl 2-hydroxyiminopropanedioate | NSC157353 | NSC-157353 | Dimethyl (hydroxyimino)malonate | dimethyl mesoxalate ox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-hydroxyiminopropanedioic acid dimethyl ester | MFCD00136215 | SCHEMBL3279705 | AKOS005070174 | Dimethyl 2-(hydroxyimino)malonate # | dimethyl 2-hydroxyiminopropanedioate | NSC157353 | NSC-157353 | Dimethyl (hydroxyimino)malonate | dimethyl mesoxalate ox

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: COC(=O)C(=NO)C(=O)OC
• IUPAC Name: dimethyl 2-hydroxyiminopropanedioate
• InChIKey: GLFGXQYUPFIXJV-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO5/c1-10-4(7)3(6-9)5(8)11-2/h9H,1-2H3
• Isomere SMILES: COC(=O)C(=NO)C(=O)OC
• Molekulargewicht: 161.115
• Reaxy-Rn: 1708072
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1708072&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Methyl esters Ketoximes Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Methyl ester - Ketoxime - Carboxylic acid ester - Oxime - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Molekulargewicht: 161.110 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 161.032 Da
• Monoisotopic Mass: 161.032 Da
• Topological Polar Surface Area: 85.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 179.000
• 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