Ethyl 1-carbamimidoylpiperidine-4-carboxylate acetate - ≥97% , CAS No.1208081-80-4

CAS: 1208081-80-4 Cat. No.: E963445 Molecular Weight: 259.306 PubChem CID: 50998878

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CCN(CC1)C(=N)N.CC(=O)O
• IUPAC Name: acetic acid;ethyl 1-carbamimidoylpiperidine-4-carboxylate
• InChIKey: FNECNVHKRNKUKD-UHFFFAOYSA-N
• INCHI: 1S/C9H17N3O2.C2H4O2/c1-2-14-8(13)7-3-5-12(6-4-7)9(10)11;1-2(3)4/h7H,2-6H2,1H3,(H3,10,11);1H3,(H,3,4)
• Isomeric SMILES: CCOC(=O)C1CCN(CC1)C(=N)N.CC(=O)O
• PubChem CID: 50998878
• Molecular Weight: 259.306

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: Tertiary amines Guanidines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Azacyclic compounds Organic oxides Imines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Piperidinecarboxylic acid - Amino acid or derivatives - Carboxylic acid ester - Guanidine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Carboximidamide - Organic nitrogen compound - Imine - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - 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: 259.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 259.153 Da
• Monoisotopic Mass: 259.153 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 253.000
• 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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