5-(Hydroxymethyl)-N,N-dimethylfuran-2-carboxamide , CAS No.1211764-32-7

CAS: 1211764-32-7 Cat. No.: H1321608 Molecular Weight: 169.17 PubChem CID: 45791212

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C1=CC=C(O1)CO
• IUPAC Name: 5-(hydroxymethyl)-N,N-dimethylfuran-2-carboxamide
• InChIKey: STHHXHFVSLGYAS-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO3/c1-9(2)8(11)7-4-3-6(5-10)12-7/h3-4,10H,5H2,1-2H3
• Isomeric SMILES: CN(C)C(=O)C1=CC=C(O1)CO
• PubChem CID: 45791212
• Molecular Weight: 169.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Amino acids and derivatives Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Furoic acid or derivatives - Furan - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary amine - Oxacycle - Organoheterocyclic compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 169.180 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 169.074 Da
• Monoisotopic Mass: 169.074 Da
• Topological Polar Surface Area: 53.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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