2-Ethyl-2-phenylmalonamide monohydrate（PEMA） - ≥99% , CAS No.80866-90-6

CAS: 80866-90-6 Cat. No.: E474408 Molecular Weight: 224.26

GRADE & PURITY ≥99%

Synonyms

27L1MIN7YR | UNII-27L1MIN7YR | 2-ethyl-2-phenylpropanediamide;hydrate | Propanediamide, 2-ethyl-2-phenyl-, monohydrate | 2-Ethyl-2-phenylmalonamide monohydrate | 2-Ethyl-2-phenylpropane-diamide Hydrate (Ethylphenylmalonamide Hydrate) | Q27254206 | Propane

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Description

2-Ethyl-2-phenylmalonamide monohydrate was used in quantification of 2-ethyl-2-phenylmalonamide in serum of epilepsy patients by gas liquid chromatography.

Specifications

Synonyms

27L1MIN7YR | UNII-27L1MIN7YR | 2-ethyl-2-phenylpropanediamide;hydrate | Propanediamide, 2-ethyl-2-phenyl-, monohydrate | 2-Ethyl-2-phenylmalonamide monohydrate | 2-Ethyl-2-phenylpropane-diamide Hydrate (Ethylphenylmalonamide Hydrate) | Q27254206 | Propane

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N.O
• IUPAC Name: 2-ethyl-2-phenylpropanediamide;hydrate
• InChIKey: FZSBWHZDTUPYRX-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O2.H2O/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8;/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15);1H2
• Isomeric SMILES: CCC(C1=CC=CC=C1)(C(=O)N)C(=O)N.O
• WGK Germany: 3
• Alternate CAS: 7206-76-0
• Molecular Weight: 224.26
• Reaxy-Rn: 38494716
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38494716&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetamides
• Alternative Parents: Phenylpropanes Fatty amides Primary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetamide - Phenylpropane - Fatty amide - Fatty acyl - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic 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
• Melt Point(°C): 120℃
• Molecular Weight: 224.260 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 224.116 Da
• Monoisotopic Mass: 224.116 Da
• Topological Polar Surface Area: 87.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 243.000
• 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: 2

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