3-Ethynyl-1-azabicyclo[2.2.2]octan-3-ol - ≥95% , CAS No.19817-07-3

CAS: 19817-07-3 Cat. No.: E1060777 Molecular Weight: 151.210 EC Number: 898-936-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C#CC1(CN2CCC1CC2)O
• IUPAC Name: 3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol
• InChIKey: YRTHQTAVIFQEEG-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO/c1-2-9(11)7-10-5-3-8(9)4-6-10/h1,8,11H,3-7H2
• Molecular Weight: 151.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Ynones Piperidines Tertiary alcohols Trialkylamines Azacyclic compounds Acetylides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Quinuclidine - Piperidine - Ynone - Tertiary alcohol - Tertiary amine - Tertiary aliphatic amine - Acetylide - Azacycle - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 151.210 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.1 Da
• Monoisotopic Mass: 151.1 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 209.000
• 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