5,5-difluoropiperidine-2-carboxylic acid - ≥97% , CAS No.1255663-89-8

CAS: 1255663-89-8 Cat. No.: D172998 Peso molecular: 165.14

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CC(CNC1C(=O)O)(F)F
• IUPAC Name: 5,5-difluoropiperidine-2-carboxylic acid
• InChIKey: BFZRDTSYFQNDDT-UHFFFAOYSA-N
• INCHI: 1S/C6H9F2NO2/c7-6(8)2-1-4(5(10)11)9-3-6/h4,9H,1-3H2,(H,10,11)
• Isómeros SMILES: C1CC(CNC1C(=O)O)(F)F
• Peso molecular: 165.14
• Reaxy-Rn: 27469273
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27469273&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Piperidinecarboxylic acids Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Piperidinecarboxylic acid - Piperidine - Amino acid - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 165.140 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 165.06 Da
• Monoisotopic Mass: 165.06 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1