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1-azabicyclo[2.2.2]octane-4-carboxylic acid - 97%, high purity , CAS No.55022-88-3
Basic Description
Synonyms
Quinuclidine-4-carboxylic acid | 55022-88-3 | 1-Azabicyclo[2.2.2]octane-4-carboxylic acid | 1-AZA-BICYCLO[2.2.2]OCTANE-4-CARBOXYLIC ACID | Quinuclidine-4-carboxylicacid | SCHEMBL592855 | DTXSID70548666 | (quinuclidin-4-yl)carboxylic acid | XXPLDHNFTITERR-UHFFFAOYSA-N | MFC
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 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 - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - 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
INCHI
InChI=1S/C8H13NO2/c10-7(11)8-1-4-9(5-2-8)6-3-8/h1-6H2,(H,10,11)
InChIKey
XXPLDHNFTITERR-UHFFFAOYSA-N
Smiles
C1CN2CCC1(CC2)C(=O)O
Isomeric SMILES
C1CN2CCC1(CC2)C(=O)O
Molecular Weight
155.1943
Reaxy-Rn
4644
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4644&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
155.190 g/mol
XLogP3
-2.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
155.095 Da
Monoisotopic Mass
155.095 Da
Topological Polar Surface Area
40.500 Ų
Heavy Atom Count
11
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
1
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