4-Aminomethyl-piperidine-1-carboxylic acid allyl ester - ≥95%, Stabilized with TBC , CAS No.885274-93-1

CAS: 885274-93-1 Cat. No.: A1045093 Molecular Weight: 198.260

GRADE & PURITY ≥95%, Stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥95%, Stabilized with TBC

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C=CCOC(=O)N1CCC(CC1)CN
• IUPAC Name: prop-2-enyl 4-(aminomethyl)piperidine-1-carboxylate
• InChIKey: HISOLWKWICHHRD-UHFFFAOYSA-N
• INCHI: 1S/C10H18N2O2/c1-2-7-14-10(13)12-5-3-9(8-11)4-6-12/h2,9H,1,3-8,11H2
• Molecular Weight: 198.260

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: Carbamate esters Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - 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: 198.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 198.137 Da
• Monoisotopic Mass: 198.137 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 198.000
• 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