4-Aminobicyclo[2.2.2]octane-1-carboxylic acid - ≥95% , CAS No.13595-17-0

CAS: 13595-17-0 Cat. No.: A708488 Peso molecular: 169.22 PubChem CID: 3080693

GRADE & PURITY ≥95%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Propiedades del producto

• ALogP: -2.1

Nombres e identificadores

• Sonrisas canónicas: C1CC2(CCC1(CC2)C(=O)O)N
• IUPAC Name: 4-aminobicyclo[2.2.2]octane-1-carboxylic acid
• InChIKey: ITNWSEKOBRDGLY-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO2/c10-9-4-1-8(2-5-9,3-6-9)7(11)12/h1-6,10H2,(H,11,12)
• Isómeros SMILES: C1CC2(CCC1(CC2)C(=O)O)N
• PubChem CID: 3080693
• Peso molecular: 169.22

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 Delta amino acids and derivatives

• 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
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Delta amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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: 169.220 g/mol
• XLogP3: -2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 169.11 Da
• Monoisotopic Mass: 169.11 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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