(1S,2S,5S)-2-(Hydroxymethyl)-5-vinylquinuclidine - ≥97% , CAS No.207129-35-9

CAS: 207129-35-9 Cat. No.: H121163 Molecular Weight: 167.25 EC Number: 606-607-2

GRADE & PURITY ≥97%

Synonyms

((1S,2S,5S)-5-Vinylquinuclidin-2-yl)methanol | (1S,2R,5R)-5-Vinyl-2-quinuclidinemethanol | (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methanol | (1S,2S,5S)-5-Vinyl-2-quinuclidinemethanol | [(1S,2S,5S)-5-Vinylquinuclidin-2-yl]methanol | Q0074 | MFCD08276491

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

((1S, 2S, 5S)-5-Vinylquinuclidin-2-yl)methanol | (1S, 2R, 5R)-5-Vinyl-2-quinuclidinemethanol | (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methanol | (1S, 2S, 5S)-5-Vinyl-2-quinuclidinemethanol | [(1S, 2S, 5S)-5-Vinylquinuclidin-2-yl]methanol | Q0074 | MFCD08276491

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504763050
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763050
• Canonical Smiles: C=CC1CN2CCC1CC2CO
• IUPAC Name: (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
• InChIKey: GAFZBOMPQVRGKU-UHFFFAOYSA-N
• INCHI: 1S/C10H17NO/c1-2-8-6-11-4-3-9(8)5-10(11)7-12/h2,8-10,12H,1,3-7H2
• Isomeric SMILES: C=CC1CN2CCC1CC2CO
• Molecular Weight: 167.25
• Reaxy-Rn: 1449080
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1449080&ln=

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: Piperidines Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Quinuclidine - Piperidine - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - 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

• Specific Rotation[α]: +39° (C=1,MeOH)
• Boil Point(°C): 270 °C
• Melt Point(°C): 25 °C
• Molecular Weight: 167.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 167.131 Da
• Monoisotopic Mass: 167.131 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1