aad-2004 , CAS No.927685-43-6

CAS: 927685-43-6 Cat. No.: A669787 Molecular Weight: 325.28 PubChem CID: 16042343

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 5.4

Names and Identifiers

• Canonical Smiles: OC(=O)C1=C(O)C=CC(NCCC2=CC=C(C=C2)C(F)(F)F)=C1
• IUPAC Name: 2-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
• InChIKey: UTMVACIBQLDZLP-UHFFFAOYSA-N
• INCHI: 1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)
• Isomeric SMILES: C1=CC(=CC=C1CCNC2=CC(=C(C=C2)O)C(=O)O)C(F)(F)F
• Alternate CAS: 927685-43-6
• PubChem CID: 16042343
• MeSH Entry Terms: 2-hydroxy-5-(2-(4-trifluoromethylphenyl)ethylamino)benzoic acid;AAD-2004
• Molecular Weight: 325.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Salicylic acids Trifluoromethylbenzenes Benzoic acids Phenethylamines p-Aminophenols Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Secondary alkylarylamines Vinylogous acids Amino acids Carboxylic acids Alkyl fluorides Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Hydroxybenzoic acid - Trifluoromethylbenzene - Salicylic acid or derivatives - Salicylic acid - Benzoic acid - Phenethylamine - Aminophenol - P-aminophenol - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Phenol - Aralkylamine - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Amino acid - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 325.280 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 325.093 Da
• Monoisotopic Mass: 325.093 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 395.000
• 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