3-Quinuclidinemethanol, alpha,alpha-di-2-thienyl- - ≥95% , CAS No.57734-75-5

CAS: 57734-75-5 Cat. No.: Q1066762 Peso molecular: 305.46 PubChem CID: 3044809

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: C1CN2CCC1C(C2)C(C3=CC=CS3)(C4=CC=CS4)O
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol
• InChIKey: CTYCSOSPTSAGHP-UHFFFAOYSA-N
• INCHI: 1S/C16H19NOS2/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17/h1-4,9-10,12-13,18H,5-8,11H2
• Isómeros SMILES: C1CN2CCC1C(C2)C(C3=CC=CS3)(C4=CC=CS4)O
• PubChem CID: 3044809
• Peso molecular: 305.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Aralkylamines Piperidines Thiophenes Tertiary alcohols Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinuclidine - Aralkylamine - Piperidine - 1,3-aminoalcohol - Heteroaromatic compound - Tertiary alcohol - Thiophene - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic alcohol - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane moiety.
• 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: 305.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 305.091 Da
• Monoisotopic Mass: 305.091 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 340.000
• 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