Malonic acid monomethyl ester monoamide - ≥97% , CAS No.51513-29-2

CAS: 51513-29-2 Cat. No.: M170709 Molecular Weight: 117.10 Beilstein Registry Number: 2237800 EC Number: 962-521-8

GRADE & PURITY ≥97%

Synonyms

AKOS015901720 | methyl 3-amino-3-oxopropanoate | Methyl malonate monoamide, >=97.0% (HPLC) | SCHEMBL751897 | Methyl Malonamate | SCHEMBL12558052 | Malonamic acid methyl ester | DS-5599 | SY031703 | DTXSID20393986 | Methyl 3-Amino-3-oxopropionate | Propano

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015901720 | methyl 3-amino-3-oxopropanoate | Methyl malonate monoamide, >=97.0% (HPLC) | SCHEMBL751897 | Methyl Malonamate | SCHEMBL12558052 | Malonamic acid methyl ester | DS-5599 | SY031703 | DTXSID20393986 | Methyl 3-Amino-3-oxopropionate | Propano

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(=O)N
• IUPAC Name: methyl 3-amino-3-oxopropanoate
• InChIKey: LSNSJCKGQREPDW-UHFFFAOYSA-N
• INCHI: 1S/C4H7NO3/c1-8-4(7)2-3(5)6/h2H2,1H3,(H2,5,6)
• Isomeric SMILES: COC(=O)CC(=O)N
• WGK Germany: 3
• Alternate CAS: 51513-29-2
• Molecular Weight: 117.10
• Beilstein: 2237800
• Reaxy-Rn: 2237801
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2237801&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Methyl esters Primary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Methyl ester - Primary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
• 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

• Melt Point(°C): 39-44 °C
• Molecular Weight: 117.100 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 117.043 Da
• Monoisotopic Mass: 117.043 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 110.000
• 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