(4-Benzyl-piperidin-1-yl)-acetic acid - ≥95% , CAS No.438634-64-1

CAS: 438634-64-1 Cat. No.: B1323007 Molecular Weight: 233.31 PubChem CID: 6494458

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1CC2=CC=CC=C2)CC(=O)O
• IUPAC Name: 2-(4-benzylpiperidin-1-yl)acetic acid
• InChIKey: HJVANSUYXOOKQA-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO2/c16-14(17)11-15-8-6-13(7-9-15)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)
• Isomeric SMILES: C1CN(CCC1CC2=CC=CC=C2)CC(=O)O
• PubChem CID: 6494458
• Molecular Weight: 233.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Alpha amino acids Aralkylamines Benzene and substituted derivatives Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - Alpha-amino acid - Alpha-amino acid or derivatives - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - 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 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position 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: 233.310 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 233.142 Da
• Monoisotopic Mass: 233.142 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 241.000
• 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