N-(3-amino-4-methoxyphenyl)furan-2-carboxamide - ≥97% , CAS No.797767-45-4

CAS: 797767-45-4 Cat. No.: N1050058 Molecular Weight: 232.230

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)NC(=O)C2=CC=CO2)N
• IUPAC Name: N-(3-amino-4-methoxyphenyl)furan-2-carboxamide
• InChIKey: OAOFCCHQBQISGT-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O3/c1-16-10-5-4-8(7-9(10)13)14-12(15)11-3-2-6-17-11/h2-7H,13H2,1H3,(H,14,15)
• Molecular Weight: 232.230

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: Aminophenyl ethers Methoxyanilines 2-heteroaryl carboxamides Anisoles Furoic acid and derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Oxacyclic compounds Primary amines Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Aminophenyl ether - Methoxyaniline - 2-heteroaryl carboxamide - Furoic acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Furan - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Primary amine - Organopnictogen 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: 232.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 232.085 Da
• Monoisotopic Mass: 232.085 Da
• Topological Polar Surface Area: 77.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 272.000
• 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