1-Phenylpiperidine-2-carboxylic acid - ≥97% , CAS No.743422-75-5

CAS: 743422-75-5 Cat. No.: P731085 PubChem CID: 23291242

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CCN(C(C1)C(=O)O)C2=CC=CC=C2
• IUPAC Name: 1-phenylpiperidine-2-carboxylic acid
• InChIKey: MNJZHPAZVGUHNU-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO2/c14-12(15)11-8-4-5-9-13(11)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
• Isomeric SMILES: C1CCN(C(C1)C(=O)O)C2=CC=CC=C2
• Alternate CAS: 743422-75-5
• PubChem CID: 23291242

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Alpha amino acids Piperidinecarboxylic acids Dialkylarylamines Aniline and substituted anilines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Alpha-amino acid - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Tertiary amine - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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: 205.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 205.11 Da
• Monoisotopic Mass: 205.11 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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: 1