ethyl 1-azabicyclo[2.2.1]heptane-4-carboxylate - ≥97% , CAS No.119102-24-8

CAS: 119102-24-8 Cat. No.: E679452 Molecular Weight: 169.22 PubChem CID: 15663604

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C12CCN(C1)CC2
• IUPAC Name: ethyl 1-azabicyclo[2.2.1]heptane-4-carboxylate
• InChIKey: CPHZSWAWMNOQJI-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO2/c1-2-12-8(11)9-3-5-10(7-9)6-4-9/h2-7H2,1H3
• Isomeric SMILES: CCOC(=O)C12CCN(C1)CC2
• PubChem CID: 15663604
• Molecular Weight: 169.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Pyrrolidine carboxylic acids N-alkylpyrrolidines Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Piperidinecarboxylic acid - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - N-alkylpyrrolidine - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
• 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: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 169.11 Da
• Monoisotopic Mass: 169.11 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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