4-(Methoxycarbonyl)furan-3-carboxylic acid , CAS No.4282-26-2

CAS: 4282-26-2 Cat. No.: M997782 Molecular Weight: 170.120

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=COC=C1C(=O)O
• IUPAC Name: 4-methoxycarbonylfuran-3-carboxylic acid
• InChIKey: LWUGISMNFCGOIY-UHFFFAOYSA-N
• INCHI: 1S/C7H6O5/c1-11-7(10)5-3-12-2-4(5)6(8)9/h2-3H,1H3,(H,8,9)
• Molecular Weight: 170.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acid esters
• Alternative Parents: Furoic acids Furan-3-carboxylic acids Furan-3-carboxylic acid esters Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid ester - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Dicarboxylic acid or derivatives - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
• 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: 170.120 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 170.022 Da
• Monoisotopic Mass: 170.022 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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