1-(2-Methyl-benzyl)-piperidine-3-carboxylic acid - ≥97% , CAS No.896047-10-2

CAS: 896047-10-2 Cat. No.: P709135 Molecular Weight: 233.311 PubChem CID: 4311021

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1CN2CCCC(C2)C(=O)O
• IUPAC Name: 1-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
• InChIKey: PMQYQFAXHRNQCW-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO2/c1-11-5-2-3-6-12(11)9-15-8-4-7-13(10-15)14(16)17/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,17)
• Isomeric SMILES: CC1=CC=CC=C1CN2CCCC(C2)C(=O)O
• PubChem CID: 4311021
• Molecular Weight: 233.311

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: N-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Phenylmethylamines Benzylamines Toluenes Aralkylamines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Piperidinecarboxylic acid - Benzylamine - Phenylmethylamine - Toluene - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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: 233.310 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• 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: 267.000
• 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