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4-[Hydroxy(piperidin-2-yl)methyl]benzene-1,2-diol , Beta-2 adrenergic receptor agonist, CAS No.32953-89-2, Beta-2 adrenergic receptor agonist
Basic Description
Synonyms
Rimiterol | CHEMBL88055 | CHEBI:134917 | (3,4-dihydroxyphenyl)(piperid-2-yl)methanol | DTXSID00865656 | erythro-3,4-Dihydroxyphenyl-2-piperidylcarbinol | 4-(hydroxy(2-piperidinyl)methyl)-1,2-benzenediol | 4-[hydroxy(piperidin-2-yl)methyl]benzene-1,2-diol
Action Type
AGONIST
Mechanism of action
Beta-2 adrenergic receptor agonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Benzenediols
Intermediate Tree Nodes
Not available
Direct Parent
Catechols
Alternative Parents
Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Piperidines Benzene and substituted derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Piperidine - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Azacycle - Secondary amine - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Amine - Aromatic alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol 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.
Associated Targets(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
4-[hydroxy(piperidin-2-yl)methyl]benzene-1,2-diol
INCHI
InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2
InChIKey
IYMMESGOJVNCKV-UHFFFAOYSA-N
Smiles
C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O
Isomeric SMILES
C1CCNC(C1)C(C2=CC(=C(C=C2)O)O)O
Molecular Weight
223.27
Reaxy-Rn
1464067
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1464067&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
223.270 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
223.121 Da
Monoisotopic Mass
223.121 Da
Topological Polar Surface Area
72.700 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
224.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
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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