(1-Pyridin-2-ylmethyl-piperidin-3-yl)-methanol - ≥95% , CAS No.939986-40-0

CAS: 939986-40-0 Cat. No.: P1018615 Peso molecular: 206.289 PubChem CID: 45786836

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(CN(C1)CC2=CC=CC=N2)CO
• IUPAC Name: [1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol
• InChIKey: IISDRBUMWAGCNB-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O/c15-10-11-4-3-7-14(8-11)9-12-5-1-2-6-13-12/h1-2,5-6,11,15H,3-4,7-10H2
• Isómeros SMILES: C1CC(CN(C1)CC2=CC=CC=N2)CO
• PubChem CID: 45786836
• Peso molecular: 206.289

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 2-pyridylmethylamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 2-pyridylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-pyridylmethylamines
• Alternative Parents: Aralkylamines Piperidines Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyridylmethylamine - Aralkylamine - Piperidine - 1,3-aminoalcohol - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Azacycle - Alcohol - Organic nitrogen compound - Primary alcohol - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-pyridylmethylamines. These are aromatic heterocyclic compounds contaning a pyridine ring which is substituted at the 2-position with a methylamine.
• 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

Propiedades químicas y físicas

• Peso molecular: 206.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 206.142 Da
• Monoisotopic Mass: 206.142 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 186.000
• 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