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3-(4-(Pyridin-2-yl)piperazin-1-yl)propanoic acid - ≥95%, high purity , CAS No.104373-85-5
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazinanes
Subclass
Piperazines
Intermediate Tree Nodes
Not available
Direct Parent
Pyridinylpiperazines
Alternative Parents
N-arylpiperazines Dialkylarylamines N-alkylpiperazines Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridinylpiperazine - N-arylpiperazine - Dialkylarylamine - Aminopyridine - N-alkylpiperazine - Pyridine - Imidolactam - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-(4-pyridin-2-ylpiperazin-1-yl)propanoic acid
INCHI
InChI=1S/C12H17N3O2/c16-12(17)4-6-14-7-9-15(10-8-14)11-3-1-2-5-13-11/h1-3,5H,4,6-10H2,(H,16,17)
InChIKey
XQYZTEXKRYMSQG-UHFFFAOYSA-N
Smiles
C1CN(CCN1CCC(=O)O)C2=CC=CC=N2
Isomeric SMILES
C1CN(CCN1CCC(=O)O)C2=CC=CC=N2
PubChem CID
6485183
Molecular Weight
235.29
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
235.280 g/mol
XLogP3
-1.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
4
Exact Mass
235.132 Da
Monoisotopic Mass
235.132 Da
Topological Polar Surface Area
56.700 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
252.000
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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