n-(4-piperidone)glutaramic acid - ≥97% , CAS No.675602-62-7

CAS: 675602-62-7 Cat. No.: N700405 Molecular Weight: 213.23 EC Number: 672-331-4 PubChem CID: 2760467

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: -1

Names and Identifiers

• Canonical Smiles: C1CN(CCC1=O)C(=O)CCCC(=O)O
• IUPAC Name: 5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
• InChIKey: BQPYFNZTQRPFCX-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO4/c12-8-4-6-11(7-5-8)9(13)2-1-3-10(14)15/h1-7H2,(H,14,15)
• Isomeric SMILES: C1CN(CCC1=O)C(=O)CCCC(=O)O
• PubChem CID: 2760467
• Molecular Weight: 213.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: Piperidinones Heterocyclic fatty acids Tertiary carboxylic acid amides Cyclic ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Heterocyclic fatty acid - Piperidinone - Fatty acyl - Fatty acid - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Cyclic ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 213.230 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 213.1 Da
• Monoisotopic Mass: 213.1 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 265.000
• 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