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1-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride - 97%, high purity , CAS No.40117-63-3
Discover 1-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride by Aladdin Scientific in 97% for only $325.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
40117-63-3 | Quinuclidine-4-carboxylic acid hydrochloride | 1-azabicyclo[2.2.2]octane-4-carboxylic acid hydrochloride | Quinuclidine-4-carboxylic acid HCl | 1-azabicyclo[2.2.2]octane-4-carboxylic acid;hydrochloride | MFCD19686936 | 1-Azabicyclo[2.2.2]octane-4-carboxy
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Piperidinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Piperidinecarboxylic acids
Alternative Parents
Quinuclidines Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Piperidinecarboxylic acid - Quinuclidine - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Carbonyl group - Hydrochloride - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
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.
Names and Identifiers
IUPAC Name
1-azabicyclo[2.2.2]octane-4-carboxylic acid;hydrochloride
INCHI
InChI=1S/C8H13NO2.ClH/c10-7(11)8-1-4-9(5-2-8)6-3-8;/h1-6H2,(H,10,11);1H
InChIKey
JTYXRFSULOZNPH-UHFFFAOYSA-N
Smiles
C1CN2CCC1(CC2)C(=O)O.Cl
Isomeric SMILES
C1CN2CCC1(CC2)C(=O)O.Cl
Molecular Weight
191.66
Reaxy-Rn
3704607
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3704607&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
191.650 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
191.071 Da
Monoisotopic Mass
191.071 Da
Topological Polar Surface Area
40.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
169.000
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
2
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