Diethyl 2-((phenylamino)methylene)malonate - ≥95% , CAS No.54535-22-7

CAS: 54535-22-7 Cat. No.: P170912 Molecular Weight: 263.29 EC Number: 651-261-8

GRADE & PURITY ≥95%

Synonyms

AE-641/30076011 | SR-01000391923-1 | HY-13551A | Diethyl anilinomethylenemalonate | AKOS001592756 | Propanedioic acid, [(phenylamino)methylene]-, diethyl ester | 2-phenylaminomethylenemalonic acid diethyl ester | 2-phenylaminomethylene-malonic acid diethy

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

AE-641/30076011 | SR-01000391923-1 | HY-13551A | Diethyl anilinomethylenemalonate | AKOS001592756 | Propanedioic acid, [(phenylamino)methylene]-, diethyl ester | 2-phenylaminomethylenemalonic acid diethyl ester | 2-phenylaminomethylene-malonic acid diethy

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=CC=CC=C1)C(=O)OCC
• IUPAC Name: diethyl 2-(anilinomethylidene)propanedioate
• InChIKey: PYPCDUKQEIPHAF-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4/c1-3-18-13(16)12(14(17)19-4-2)10-15-11-8-6-5-7-9-11/h5-10,15H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=CNC1=CC=CC=C1)C(=O)OCC
• Molecular Weight: 263.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Secondary alkylarylamines Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Enamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Secondary amine - Allylamine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

• Molecular Weight: 263.290 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 263.116 Da
• Monoisotopic Mass: 263.116 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 312.000
• 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