Floctafenic acid - ≥95% , CAS No.36783-34-3

CAS: 36783-34-3 Cat. No.: F1060409 Peso molecular: 332.28 Número EC: 807-265-9 PubChem CID: 37541

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F
• IUPAC Name: 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
• InChIKey: RGUIKQRAZCQMBM-UHFFFAOYSA-N
• INCHI: 1S/C17H11F3N2O2/c18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24/h1-9H,(H,21,22)(H,23,24)
• Isómeros SMILES: C1=CC=C(C(=C1)C(=O)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F
• PubChem CID: 37541
• Peso molecular: 332.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Aminobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Aminopyridines and derivatives Vinylogous amides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Secondary amines Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Organooxygen compounds Organopnictogen compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Aniline or substituted anilines - Benzoyl - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organooxygen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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: 332.280 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 332.077 Da
• Monoisotopic Mass: 332.077 Da
• Topological Polar Surface Area: 62.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 458.000
• 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