6-[(2-Hydroxybenzoyl)amino]hexanoic acid , CAS No.6195-15-9

CAS: 6195-15-9 Cat. No.: H1286741 Molecular Weight: 251.28

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)NCCCCCC(=O)O)O
• IUPAC Name: 6-[(2-hydroxybenzoyl)amino]hexanoic acid
• InChIKey: PBQUGICHNLXXKT-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO4/c15-11-7-4-3-6-10(11)13(18)14-9-5-1-2-8-12(16)17/h3-4,6-7,15H,1-2,5,8-9H2,(H,14,18)(H,16,17)
• Molecular Weight: 251.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: Benzamides Benzoyl derivatives Medium-chain fatty acids 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Amino fatty acids Hydroxy fatty acids Vinylogous acids Secondary carboxylic acid amides Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylamide - Benzamide - Benzoyl - Medium-chain fatty acid - Amino fatty acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Hydroxy fatty acid - Phenol - Fatty acyl - Fatty acid - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic 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: 251.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 251.116 Da
• Monoisotopic Mass: 251.116 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 280.000
• 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