Quinuclidine - ≥97% , CAS No.100-76-5

CAS: 100-76-5 Cat. No.: Q132740 Molecular Weight: 111.18 Beilstein Registry Number: 103111 EC Number: 202-887-1 PubChem CID: 7527

GRADE & PURITY ≥97%

Synonyms

ABCO | AMY22548 | ABCO | 1-Azabicyclo(2.2.2)octane | 1-Azoniabicyclo[2.2.2]Octane | FT-0631529 | BRD-K84257395-001-01-1 | InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H | QUINUCLIDINE | PDSP1_000405 | SCHEMBL18960 | SCHEMBL11328296 | A903281 | MFCD00006690

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Ligand employed in studies on the OsO₄-catalyzed dihydroxylation of olefins.Used to form onium salts for testing of PAC-antagonist activity.

Specifications

Synonyms

ABCO | AMY22548 | ABCO | 1-Azabicyclo(2.2.2)octane | 1-Azoniabicyclo[2.2.2]Octane | FT-0631529 | BRD-K84257395-001-01-1 | InChI=1/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H, 1-6H | QUINUCLIDINE | PDSP1_000405 | SCHEMBL18960 | SCHEMBL11328296 | A903281 | MFCD00006690

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504751381
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751381
• Canonical Smiles: C1CN2CCC1CC2
• IUPAC Name: 1-azabicyclo[2.2.2]octane
• InChIKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N
• INCHI: 1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
• Isomeric SMILES: C1CN2CCC1CC2
• WGK Germany: 3
• RTECS: CL5594625
• PubChem CID: 7527
• Molecular Weight: 111.18
• Beilstein: 103111
• Reaxy-Rn: 103111

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 Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Quinuclidine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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: quinuclidines - saturated organic heterobicyclic parent

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

Associated Targets(non-human)

Slc5a7 Choline transporter (45 Activities)

Discover Target: Slc5a7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohol, diethyl ether, water and organic solvents.
• Sensitivity: Air Sensitive
• Melt Point(°C): 157-160℃
• Molecular Weight: 111.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 111.105 Da
• Monoisotopic Mass: 111.105 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 71.400
• 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

References

1. Chao Shi, Le Ye, Zhi-Xin Gong, Jia-Jun Ma, Qin-Wen Wang, Jia-Ying Jiang, Miao-Miao Hua, Chang-Feng Wang, Hui Yu, Yi Zhang, Heng-Yun Ye.  (2019)  Two-Dimensional Organic–Inorganic Hybrid Rare-Earth Double Perovskite Ferroelectrics.  Journal of the American Chemical Society,      [PMID:31825221] [10.1021/jacs.9b11697]

2. Ze-Jiang Xu, Wang Luo, Hua-Kai Li, Mei-Ling Ren, Chao Shi, Na Wang, Heng-Yun Ye, Le-Ping Miao.  (2024)  Multiaxial Multiferroicity with Large Spontaneous Polarization in a Hydroxyl-Modified Quinuclidinium Gallium(III) Chloride.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.4c01665]

3. Yuntong Nie, Ling Fan, Jiayuan Mao, Junyang Pan, Chuan Hu, Aimei Zhu, Yanzhen Hong, Zhaoxiong Xie, Qiugen Zhang.  (2025)  Effects of cationic groups on poly(biphenyl alkylene)-based anion-exchange membranes for water electrolyzer.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2025.124556]

4. Wen-He Zhong, Cheng-Fang Zhang, Rui-Si Yu, Lin-Na Tian, Zheng-Xuan Ni, Jia-Jia Zhao, Li-Zhuang Chen.  (2026)  A Wide-Bandgap Molecular Ferroelectric Semiconductor with a Two-Step Wide-Temperature Second Harmonic Generation Response: [FMeQ]2ZnI4.  INORGANIC CHEMISTRY,      [PMID:] [10.1021/acs.inorgchem.6c00486]