3-(Dimethylamino)-1-(3-pyridinyl)-1-propanol - ≥90% , CAS No.478063-88-6

CAS: 478063-88-6 Cat. No.: D961311 Peso molecular: 180.25 PubChem CID: 5105901

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CN(C)CCC(C1=CN=CC=C1)O
• IUPAC Name: 3-(dimethylamino)-1-pyridin-3-ylpropan-1-ol
• InChIKey: NRSTXKLBMAVOGO-UHFFFAOYSA-N
• INCHI: 1S/C10H16N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10,13H,5,7H2,1-2H3
• Isómeros SMILES: CN(C)CCC(C1=CN=CC=C1)O
• PubChem CID: 5105901
• Peso molecular: 180.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Pyridines and derivatives Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Pyridine - Heteroaromatic compound - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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: 180.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.126 Da
• Monoisotopic Mass: 180.126 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 139.000
• 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