2-(3-Methylfuran-2-carboxamido)benzoic acid - ≥97% , CAS No.424809-74-5

CAS: 424809-74-5 Cat. No.: B693240 Molecular Weight: 245.23 PubChem CID: 2883693

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(OC=C1)C(=O)NC2=CC=CC=C2C(=O)O
• IUPAC Name: 2-[(3-methylfuran-2-carbonyl)amino]benzoic acid
• InChIKey: PRIZKRWQTVWBFL-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO4/c1-8-6-7-18-11(8)12(15)14-10-5-3-2-4-9(10)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
• Isomeric SMILES: CC1=C(OC=C1)C(=O)NC2=CC=CC=C2C(=O)O
• PubChem CID: 2883693
• Molecular Weight: 245.23

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: Benzoic acids Furoic acid and derivatives Benzoyl derivatives 2-heteroaryl carboxamides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Benzoic acid or derivatives - Benzoic acid - 2-heteroaryl carboxamide - Furoic acid or derivatives - Benzoyl - Furan - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - 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: 245.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 245.069 Da
• Monoisotopic Mass: 245.069 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 331.000
• 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