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

CAS: 13595-17-0 Cat. No.: A708488 Molecular Weight: 169.22 PubChem CID: 3080693

GRADE & PURITY ≥95%

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Product Properties

• ALogP: -2.1

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1CC2(CCC1(CC2)C(=O)O)N
• PubChem CID: 3080693
• Molecular Weight: 169.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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