2-Fluoro-5-((tetrahydro-2H-pyran-4-yl)amino)benzoic acid , CAS No.1157963-64-8

CAS: 1157963-64-8 Cat. No.: F947688 Peso molecular: 239.240

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCC1NC2=CC(=C(C=C2)F)C(=O)O
• IUPAC Name: 2-fluoro-5-(oxan-4-ylamino)benzoic acid
• InChIKey: BTNXJOTZZNQIJH-UHFFFAOYSA-N
• INCHI: 1S/C12H14FNO3/c13-11-2-1-9(7-10(11)12(15)16)14-8-3-5-17-6-4-8/h1-2,7-8,14H,3-6H2,(H,15,16)
• Peso molecular: 239.240

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: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Fluorobenzenes Oxanes Aryl fluorides Vinylogous halides Amino acids Oxacyclic compounds Dialkyl ethers Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Aminobenzoic acid - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Halobenzene - Secondary aliphatic/aromatic amine - Fluorobenzene - Aryl halide - Aryl fluoride - Oxane - Vinylogous halide - Amino acid - Amino acid or derivatives - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic 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: 239.240 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 239.096 Da
• Monoisotopic Mass: 239.096 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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