[4-(2-Furoylamino)phenoxy]acetic acid - ≥95% , CAS No.312748-79-1

CAS: 312748-79-1 Cat. No.: F1061274 Molecular Weight: 261.230

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)C(=O)NC2=CC=C(C=C2)OCC(=O)O
• IUPAC Name: 2-[4-(furan-2-carbonylamino)phenoxy]acetic acid
• InChIKey: DTOMBNXXWIJNMJ-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO5/c15-12(16)8-19-10-5-3-9(4-6-10)14-13(17)11-2-1-7-18-11/h1-7H,8H2,(H,14,17)(H,15,16)
• Molecular Weight: 261.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Phenoxyacetic acid derivatives 2-heteroaryl carboxamides Furoic acid and derivatives Phenol ethers Phenoxy compounds Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Oxacyclic compounds Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Phenoxyacetate - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Furan - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 261.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 261.064 Da
• Monoisotopic Mass: 261.064 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 325.000
• 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