Ethyl 1,4'-bipiperidine-3-carboxylate dihydrochloride - ≥97% , CAS No.864292-95-5

CAS: 864292-95-5 Cat. No.: E1017466 Molecular Weight: 313.26 PubChem CID: 44891098

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCCN(C1)C2CCNCC2.Cl.Cl
• IUPAC Name: ethyl 1-piperidin-4-ylpiperidine-3-carboxylate;dihydrochloride
• InChIKey: PUIXJBHGGDRHMB-UHFFFAOYSA-N
• INCHI: 1S/C13H24N2O2.2ClH/c1-2-17-13(16)11-4-3-9-15(10-11)12-5-7-14-8-6-12;;/h11-12,14H,2-10H2,1H3;2*1H
• Isomeric SMILES: CCOC(=O)C1CCCN(C1)C2CCNCC2.Cl.Cl
• PubChem CID: 44891098
• Molecular Weight: 313.26

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: Aminopiperidines Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - 4-aminopiperidine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic 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: 313.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 312.137 Da
• Monoisotopic Mass: 312.137 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 252.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3