Diethyl 2-((thiophen-3-ylamino)methylene)malonate - ≥98% , CAS No.65076-02-0

CAS: 65076-02-0 Cat. No.: D701358 Peso molecular: 269.32 PubChem CID: 2807580

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(=CNC1=CSC=C1)C(=O)OCC
• IUPAC Name: diethyl 2-[(thiophen-3-ylamino)methylidene]propanedioate
• InChIKey: MVTXURCRYVWETP-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO4S/c1-3-16-11(14)10(12(15)17-4-2)7-13-9-5-6-18-8-9/h5-8,13H,3-4H2,1-2H3
• Isómeros SMILES: CCOC(=O)C(=CNC1=CSC=C1)C(=O)OCC
• PubChem CID: 2807580
• Peso molecular: 269.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines
        • Level5 Secondary amines
          • Level6 Secondary alkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Secondary amines
• Direct Parent: Secondary alkylarylamines
• Alternative Parents: Dicarboxylic acids and derivatives Aminothiophenes Vinylogous amides Heteroaromatic compounds Enoate esters Amino acids and derivatives Enamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Secondary aliphatic/aromatic amine - Aminothiophene - Dicarboxylic acid or derivatives - Thiophene - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Enamine - Organoheterocyclic compound - Carboxylic acid derivative - Allylamine - Organic oxygen compound - Organic oxide - Organooxygen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
• 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

Propiedades químicas y físicas

• Peso molecular: 269.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 269.072 Da
• Monoisotopic Mass: 269.072 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 310.000
• 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