4-Aminobicyclo[2.2.2]octane-1-carboxylic acid hydrochloride - ≥95% , CAS No.854214-59-8

CAS: 854214-59-8 Cat. No.: A734793 Molecular Weight: 205.68 EC Number: 868-645-8 PubChem CID: 70700676

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2(CCC1(CC2)C(=O)O)N.Cl
• IUPAC Name: 4-aminobicyclo[2.2.2]octane-1-carboxylic acid;hydrochloride
• InChIKey: ZAOQSIKNWCSTTO-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO2.ClH/c10-9-4-1-8(2-5-9,3-6-9)7(11)12;/h1-6,10H2,(H,11,12);1H
• Isomeric SMILES: C1CC2(CCC1(CC2)C(=O)O)N.Cl
• PubChem CID: 70700676
• Molecular Weight: 205.68

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: Quaternary ammonium salts Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Delta amino acid or derivatives - Quaternary ammonium salt - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organic chloride salt - Organic salt - Organic zwitterion - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - 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: 205.680 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 205.087 Da
• Monoisotopic Mass: 205.087 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 13
• 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: 2

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