4-(6-Chloro-2-pyridinyl)-1-methyl-4-piperidinol - ≥95% , CAS No.225112-34-5

CAS: 225112-34-5 Cat. No.: C1010000 Molecular Weight: 226.700 EC Number: 669-341-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCC(CC1)(C2=NC(=CC=C2)Cl)O
• IUPAC Name: 4-(6-chloropyridin-2-yl)-1-methylpiperidin-4-ol
• InChIKey: WCYITQHDNRJEQQ-UHFFFAOYSA-N
• INCHI: 1S/C11H15ClN2O/c1-14-7-5-11(15,6-8-14)9-3-2-4-10(12)13-9/h2-4,15H,5-8H2,1H3
• Molecular Weight: 226.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Halopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Halopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-halopyridines
• Alternative Parents: Aralkylamines Piperidines Aryl chlorides Tertiary alcohols Heteroaromatic compounds Trialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyridine - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Tertiary alcohol - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen 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: 226.700 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 226.087 Da
• Monoisotopic Mass: 226.087 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 217.000
• 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