(4-Methyl-piperidin-4-yl)-acetic acid hydrochloride , CAS No.1373223-36-9

CAS: 1373223-36-9 Cat. No.: M1289461 Molecular Weight: 193.67 PubChem CID: 74889743

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CCNCC1)CC(=O)O.Cl
• IUPAC Name: 2-(4-methylpiperidin-4-yl)acetic acid;hydrochloride
• InChIKey: VYWYKHMSPAHKNA-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO2.ClH/c1-8(6-7(10)11)2-4-9-5-3-8;/h9H,2-6H2,1H3,(H,10,11);1H
• Isomeric SMILES: CC1(CCNCC1)CC(=O)O.Cl
• PubChem CID: 74889743
• Molecular Weight: 193.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Delta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Delta amino acids and derivatives
• Alternative Parents: Piperidines Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta amino acid or derivatives - Piperidine - Amino acid - Carboxylic acid - Secondary aliphatic amine - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.
• 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: 193.670 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.087 Da
• Monoisotopic Mass: 193.087 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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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