2-Hydroxy-4-(5-methyl-1,2-oxazole-4-amido)benzoic acid - ≥97% , CAS No.67387-53-5

CAS: 67387-53-5 Cat. No.: H1012819 EC Number: 993-175-6 PubChem CID: 16774635

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=NO1)C(=O)NC2=CC(=C(C=C2)C(=O)O)O
• IUPAC Name: 2-hydroxy-4-[(5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
• InChIKey: GKONVPBORWAFJL-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O5/c1-6-9(5-13-19-6)11(16)14-7-2-3-8(12(17)18)10(15)4-7/h2-5,15H,1H3,(H,14,16)(H,17,18)
• Isomeric SMILES: CC1=C(C=NO1)C(=O)NC2=CC(=C(C=C2)C(=O)O)O
• Alternate CAS: 67387-53-5
• PubChem CID: 16774635

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Salicylic acids Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Hydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Azole - Heteroaromatic compound - Isoxazole - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 262.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 262.059 Da
• Monoisotopic Mass: 262.059 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 362.000
• 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