N-(2-((2-Hydroxyethyl)amino)ethyl)furan-2-carboxamide - ≥97% , CAS No.797027-56-6

CAS: 797027-56-6 Cat. No.: N1026188 Peso molecular: 198.220

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=COC(=C1)C(=O)NCCNCCO
• IUPAC Name: N-[2-(2-hydroxyethylamino)ethyl]furan-2-carboxamide
• InChIKey: MRWQERNLCBNQRQ-UHFFFAOYSA-N
• INCHI: 1S/C9H14N2O3/c12-6-5-10-3-4-11-9(13)8-2-1-7-14-8/h1-2,7,10,12H,3-6H2,(H,11,13)
• Peso molecular: 198.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Furoic acid and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Furoic acid or derivatives - Furan - Heteroaromatic compound - 1,2-aminoalcohol - Amino acid or derivatives - Secondary carboxylic acid amide - Alkanolamine - Secondary aliphatic amine - Oxacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide 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

Propiedades químicas y físicas

• Peso molecular: 198.220 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 198.1 Da
• Monoisotopic Mass: 198.1 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 175.000
• 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