3-(Dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid - ≥95% , CAS No.1005121-21-0

CAS: 1005121-21-0 Cat. No.: D1001071 Peso molecular: 265.350

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: CCCN(CCC)C(=O)C1C2CC(C1C(=O)O)C=C2
• IUPAC Name: 3-(dipropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• InChIKey: YWDXIUFEAZXPBZ-UHFFFAOYSA-N
• INCHI: 1S/C15H23NO3/c1-3-7-16(8-4-2)14(17)12-10-5-6-11(9-10)13(12)15(18)19/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,18,19)
• Peso molecular: 265.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Tertiary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Tertiary carboxylic acid amides
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Tertiary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
• 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: 265.350 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 265.168 Da
• Monoisotopic Mass: 265.168 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1