3-Aminoquinuclidine Dihydrochloride - ≥98%(T) , CAS No.6530-09-2

CAS: 6530-09-2 Cat. No.: A151272 Molecular Weight: 199.12 EC Number: 229-424-6 PubChem CID: 197853

GRADE & PURITY ≥98%(T)

Synonyms

1-Azabicyclo(2.2.2)octan-3-amine, dihydrochloride | 4-Amino-N-(2-(diethylamino)ethyl)benzamide monohydrochloride | 1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride | 3-Aminochinuclidin dihydrochloride | EINECS 229-424-6 | (RS)-3-amino-1-azabicyclo[2.2.2]o

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Azabicyclo(2.2.2)octan-3-amine, dihydrochloride | 4-Amino-N-(2-(diethylamino)ethyl)benzamide monohydrochloride | 1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride | 3-Aminochinuclidin dihydrochloride | EINECS 229-424-6 | (RS)-3-amino-1-azabicyclo[2.2.2]o

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504757796
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757796
• Canonical Smiles: C1CN2CCC1C(C2)N.Cl.Cl
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
• InChIKey: STZHBULOYDCZET-UHFFFAOYSA-N
• INCHI: 1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H
• Isomeric SMILES: C1CN2CCC1C(C2)N.Cl.Cl
• RTECS: VD4590000
• PubChem CID: 197853
• Molecular Weight: 199.12
• Reaxy-Rn: 3681298

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: Aminopiperidines Trialkylamines Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Quinuclidine - 3-aminopiperidine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Primary amine - Organonitrogen compound - Primary aliphatic amine - 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

• Solubility: Soluble in water
• Sensitivity: Moisture sensitive.
• Molecular Weight: 199.120 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 198.069 Da
• Monoisotopic Mass: 198.069 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 105.000
• 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: 3

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