1-[5-(furan-2-yl)pyridin-2-yl]-N-methylmethanamine , CAS No.892502-04-4

CAS: 892502-04-4 Cat. No.: F1000179 Peso molecular: 188.23 Número EC: 641-310-1 PubChem CID: 26343611

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CNCC1=NC=C(C=C1)C2=CC=CO2
• IUPAC Name: 1-[5-(furan-2-yl)pyridin-2-yl]-N-methylmethanamine
• InChIKey: DOKOUBYFAJTDEI-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O/c1-12-8-10-5-4-9(7-13-10)11-3-2-6-14-11/h2-7,12H,8H2,1H3
• Isómeros SMILES: CNCC1=NC=C(C=C1)C2=CC=CO2
• PubChem CID: 26343611
• Peso molecular: 188.23

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 Heteroaromatic compounds Furans Oxacyclic compounds Dialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-pyridylmethylamine - Aralkylamine - Heteroaromatic compound - Furan - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - 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: 188.230 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 188.095 Da
• Monoisotopic Mass: 188.095 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 175.000
• 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