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

CAS: 927685-43-6 Cat. No.: A669787 Fórmula: C₁₆H₁₄F₃NO₃ Peso molecular: 325.28 PubChem CID: 16042343

Storage

Room temperature

Especificaciones

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

5.4

Nombres e identificadores

Sonrisas canónicas

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)

Isómeros SMILES

C1=CC(=CC=C1CCNC2=CC(=C(C=C2)O)C(=O)O)C(F)(F)F

CAS alternativo

927685-43-6

PubChem CID

16042343

Términos de entrada MeSH

2-hydroxy-5-(2-(4-trifluoromethylphenyl)ethylamino)benzoic acid;AAD-2004

Peso molecular

325.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 927685-43-6, the molecular formula is C16H14F3NO3, and the molecular weight is 325.28 g/mol. InChIKey UTMVACIBQLDZLP-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.