2-[(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine - ≥98% , CAS No.122368-54-1

CAS: 122368-54-1 Cat. No.: P725626 Molecular Weight: 302.81 EC Number: 696-012-4

GRADE & PURITY ≥98%

Storage

Protected from light,Room temperature,Argon charged

Specifications

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3
• IUPAC Name: 2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine
• InChIKey: OTZYADIPHOGUDN-UHFFFAOYSA-N
• INCHI: 1S/C17H19ClN2O/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15/h1-7,10,15,17,19H,8-9,11-12H2
• Isomeric SMILES: C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3
• Alternate CAS: 122368-54-1
• Molecular Weight: 302.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Chlorobenzenes Pyridines and derivatives Piperidines Aryl chlorides Heteroaromatic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Pyridine - Heteroaromatic compound - Azacycle - Dialkyl ether - Secondary aliphatic amine - Ether - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• Sensitivity: light sensitive
• Molecular Weight: 302.800 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 302.119 Da
• Monoisotopic Mass: 302.119 Da
• Topological Polar Surface Area: 34.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 301.000
• 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